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

• ChemBase编号: 537681
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(ncc1)N)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C17H25N7O/c1-11(2)9-13(21-17(25)12-3-6-20-14(18)10-12)16-23-22-15-4-5-19-7-8-24(15)16/h3,6,10-11,13,19H,4-5,7-9H2,1-2H3,(H2,18,20)(H,21,25)
• InChIKey: FZDPIPDDCSKWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290992
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.09852
• LogD (pH = 7.4): -1.4881368
• Log P: 0.05769275
• 摩尔折射率: 98.3703 cm^3
• 极化性: 36.165577 Å^3
• 极化表面积: 110.75 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: 3
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5