N2,N4-dimethyl-N2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 415710
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(nccc1NC)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CNc1ccnc(n1)N(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C16H20N6/c1-11-5-4-6-12-15(11)20-14(19-12)8-10-22(3)16-18-9-7-13(17-2)21-16/h4-7,9H,8,10H2,1-3H3,(H,19,20)(H,17,18,21)
• InChIKey: HBCFSJZPPGPYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.914106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68764114
• LogD (pH = 7.4): 2.5328124
• Log P: 2.738133
• 摩尔折射率: 90.1949 cm^3
• 极化性: 33.780655 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.09
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5