2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propan-1-amine

• ChemBase编号: 599093
• 分子式: C10H19N5
• 平均质量: 209.29136
• 单一同位素质量: 209.16404563
• SMILES: c1(n2c(nn1)CCNCC2)C(N)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)N)C
• InChI: InChI=1S/C10H19N5/c1-7(2)9(11)10-14-13-8-3-4-12-5-6-15(8)10/h7,9,12H,3-6,11H2,1-2H3
• InChIKey: ZGAYXWYNWCZLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.1519628
• LogD (pH = 7.4): -3.0190432
• Log P: -0.5298024
• 摩尔折射率: 60.721 cm^3
• 极化性: 23.158176 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: 0.6
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 2