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

• ChemBase ID: 469868
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: n12c(nnc1CCN(Cc1cc3ncccc3cc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2)C
• InChI: InChI=1S/C22H28N6O2/c1-16(24-21(29)8-13-30-2)22-26-25-20-7-10-27(11-12-28(20)22)15-17-5-6-18-4-3-9-23-19(18)14-17/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)
• InChIKey: YNDBGNZQESOGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6536901
• LogD (pH = 7.4): 0.10104607
• Log P: 0.7296159
• Molar Refractivity: 116.1506 cm^3
• Polarizability: 45.259846 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.22
• LOG S: -3.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6