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

• ChemBase ID: 422046
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(C(=O)NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C)C
• InChI: InChI=1S/C22H28N6OS/c1-15(2)21(29)24-16(3)20-26-25-19-9-10-27(11-12-28(19)20)14-18-13-23-22(30-18)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,24,29)
• InChIKey: IHLVIRNPCJHOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC Traditional name: 2-methyl-N-(1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• Synonyms: 2-methyl-N-(1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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: 12.82984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3257585
• LogD (pH = 7.4): 2.048195
• Log P: 2.5685947
• Molar Refractivity: 130.372 cm^3
• Polarizability: 46.010574 Å^3
• Polar Surface Area: 75.94 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: 1.22
• LOG S: -4.54
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5