N4-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 668524
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6/c1-3-10-9(2)14(21-15(16)20-10)17-8-13-18-11-6-4-5-7-12(11)19-13/h4-7H,3,8H2,1-2H3,(H,18,19)(H3,16,17,20,21)
• InChIKey: BKCHPERPWOKJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.476482
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5360805
• LogD (pH = 7.4): 1.9442033
• Log P: 2.3960564
• 摩尔折射率: 84.9857 cm^3
• 极化性: 31.937126 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 3.1
• LOG S: -2.75
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4