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

• ChemBase编号: 645537
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1)CNc1nc(nc2c1CCNCC2)C)C1CCCCC1
• Canonical SMILES: Cc1nc(NCc2nncn2C2CCCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c1-13-22-16-8-10-19-9-7-15(16)18(23-13)20-11-17-24-21-12-25(17)14-5-3-2-4-6-14/h12,14,19H,2-11H2,1H3,(H,20,22,23)
• InChIKey: GBQSRLHGRANSNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.424068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.169579
• LogD (pH = 7.4): -0.9291856
• Log P: 1.2003593
• 摩尔折射率: 101.6103 cm^3
• 极化性: 37.060402 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: 1.35
• LOG S: -1.83
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4