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

• ChemBase编号: 516275
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c2c(cncc2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)12-18(20-26-25-19-7-9-22-10-11-27(19)20)24-21(28)17-5-3-4-15-13-23-8-6-16(15)17/h3-6,8,13-14,18,22H,7,9-12H2,1-2H3,(H,24,28)
• InChIKey: UDELKLGDYXULEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7627805
• LogD (pH = 7.4): -0.2625126
• Log P: 1.2816379
• 摩尔折射率: 109.8066 cm^3
• 极化性: 42.513367 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5