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

• ChemBase编号: 527362
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n2c(nn1)CCN(Cc1nc3c(OC)cccc3cc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(n1)c(OC)ccc2)C(C)C
• InChI: InChI=1S/C24H32N6O2/c1-5-21(31)26-22(16(2)3)24-28-27-20-11-12-29(13-14-30(20)24)15-18-10-9-17-7-6-8-19(32-4)23(17)25-18/h6-10,16,22H,5,11-15H2,1-4H3,(H,26,31)
• InChIKey: CFKFZEIOELYQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• IUPAC传统名: N-(1-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• 别名: N-(1-{7-[(8-methoxy-2-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.957134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3122342
• LogD (pH = 7.4): 1.8922353
• Log P: 2.1785564
• 摩尔折射率: 124.5613 cm^3
• 极化性: 48.934307 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.69
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4