N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 448541
• 分子式: C13H19N7
• 平均质量: 273.33686
• 单一同位素质量: 273.17019364
• SMILES: n1c(cc(nc1N)N(Cc1ncc[nH]1)C)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H19N7/c1-19(9-10-15-4-5-16-10)11-8-12(18-13(14)17-11)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)(H2,14,17,18)
• InChIKey: ZMLDQGJFTGBCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(1H-imidazol-2-ylmethyl)-N~4~-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.608418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47439465
• LogD (pH = 7.4): 1.2627618
• Log P: 1.3895653
• 摩尔折射率: 81.2883 cm^3
• 极化性: 28.69294 Å^3
• 极化表面积: 86.96 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.66
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4