N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 376445
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1c(c(cnc1N)C)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Nc1ncc(c(n1)N(CCc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C15H18N6/c1-10-9-17-15(16)20-14(10)21(2)8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
• InChIKey: AVEOAQCILSQLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(1H-benzimidazol-2-yl)ethyl]-N~4~,5-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.433212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.580756
• LogD (pH = 7.4): 2.2425036
• Log P: 2.4364288
• 摩尔折射率: 84.7015 cm^3
• 极化性: 31.937403 Å^3
• 极化表面积: 83.72 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: 2.46
• LOG S: -3.01
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4