N2-(2-methoxyethyl)-N4-methyl-N4-[(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 816552
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1n(ccn1)C)C
• Canonical SMILES: COCCNc1nc(N(Cc2nccn2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N7O/c1-23-10-8-19-15(23)12-24(2)16-13-4-6-18-7-5-14(13)21-17(22-16)20-9-11-25-3/h8,10,18H,4-7,9,11-12H2,1-3H3,(H,20,21,22)
• InChIKey: KIVUORVYGIVESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-methyl-N4-[(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-methyl-N4-[(1-methylimidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-methyl-N~4~-[(1-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.516402
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3456776
• LogD (pH = 7.4): -1.5045165
• Log P: 0.67639303
• 摩尔折射率: 101.1736 cm^3
• 极化性: 36.90224 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.41
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7