N4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N2-(2-methoxyethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 629145
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H29N7O/c1-13-14(12-25(3)23-13)11-24(2)17-15-5-7-19-8-6-16(15)21-18(22-17)20-9-10-26-4/h12,19H,5-11H2,1-4H3,(H,20,21,22)
• InChIKey: ZMXVGKKDPJPCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N2-(2-methoxyethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(1,3-dimethylpyrazol-4-yl)methyl]-N2-(2-methoxyethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N~2~-(2-methoxyethyl)-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.519339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4437892
• LogD (pH = 7.4): -1.1069876
• Log P: 1.0572507
• 摩尔折射率: 117.49 cm^3
• 极化性: 38.653522 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: 0.22
• LOG S: -2.31
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7