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

• ChemBase编号: 692513
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1(CC1)N)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C1(N)CC1)C
• InChI: InChI=1S/C14H24N6O/c1-9(2)11(17-13(21)14(15)4-5-14)12-19-18-10-3-6-16-7-8-20(10)12/h9,11,16H,3-8,15H2,1-2H3,(H,17,21)
• InChIKey: UXTJNFBJQVUDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.670582
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.555041
• LogD (pH = 7.4): -3.4112315
• Log P: -0.94137394
• 摩尔折射率: 80.7755 cm^3
• 极化性: 31.024353 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.37
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4