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

• ChemBase编号: 665220
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C15H22N6/c1-10-8-17-14(18-10)9-21(3)15-12-4-6-16-7-5-13(12)19-11(2)20-15/h8,16H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: ZMYPDZCGGRDKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0006275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.766174
• LogD (pH = 7.4): -0.9177964
• Log P: 1.2263336
• 摩尔折射率: 84.3095 cm^3
• 极化性: 31.302113 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.98
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3