6-methyl-N4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 751270
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nc2c(n1C)cccc2)CCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(NCCc2nc3c(n2C)cccc3)nc(n1)N
• InChI: InChI=1S/C15H18N6/c1-10-9-13(20-15(16)18-10)17-8-7-14-19-11-5-3-4-6-12(11)21(14)2/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,20)
• InChIKey: IPIBJTQFENUXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.741499
• LogD (pH = 7.4): 0.8327812
• Log P: 1.6427879
• 摩尔折射率: 84.9137 cm^3
• 极化性: 31.854908 Å^3
• 极化表面积: 81.65 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: 2.89
• LOG S: -3.01
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4