2-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 616630
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1n(cnn1)C
• Canonical SMILES: Cc1nc(NCCc2nncn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H21N7/c1-10-18-12-4-7-15-6-3-11(12)14(19-10)16-8-5-13-20-17-9-21(13)2/h9,15H,3-8H2,1-2H3,(H,16,18,19)
• InChIKey: MCPACOBJVYCVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6875262
• LogD (pH = 7.4): -2.4368727
• Log P: -0.30536184
• 摩尔折射率: 85.2955 cm^3
• 极化性: 30.357676 Å^3
• 极化表面积: 80.55 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: 2
• Log P: -0.65
• LOG S: -1.05
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4