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

• ChemBase编号: 648465
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1(CC1)N)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1(N)CC1)C
• InChI: InChI=1S/C15H26N6O/c1-10(2)9-11(18-14(22)15(16)4-5-15)13-20-19-12-3-6-17-7-8-21(12)13/h10-11,17H,3-9,16H2,1-2H3,(H,18,22)
• InChIKey: VVLREFMDONLTMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.76751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.1885047
• LogD (pH = 7.4): -3.0447967
• Log P: -0.574759
• 摩尔折射率: 85.4535 cm^3
• 极化性: 32.86077 Å^3
• 极化表面积: 97.86 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: -0.96
• LOG S: -1.93
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5