3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase ID: 431130
• Molecular Formular: C27H34N6O2
• Molecular Mass: 474.59786
• Monoisotopic Mass: 474.27432436
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(N(CCC3)C)cc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C27H34N6O2/c1-19(28-27(34)22-6-4-8-23(17-22)35-3)26-30-29-25-11-13-32(14-15-33(25)26)18-20-9-10-24-21(16-20)7-5-12-31(24)2/h4,6,8-10,16-17,19H,5,7,11-15,18H2,1-3H3,(H,28,34)
• InChIKey: GYVDSEHNWQLJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-methoxy-N-(1-{7-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544371
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3235506
• LogD (pH = 7.4): 2.1574025
• Log P: 2.7980742
• Molar Refractivity: 140.5494 cm^3
• Polarizability: 52.02517 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -5.73
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5