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

• ChemBase编号: 854892
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1c(c(cnc1N)CC)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)[nH]c(n2)C)N
• InChI: InChI=1S/C15H18N6/c1-3-11-8-18-15(16)21-14(11)17-7-10-4-5-12-13(6-10)20-9(2)19-12/h4-6,8H,3,7H2,1-2H3,(H,19,20)(H3,16,17,18,21)
• InChIKey: DRFOVDMMSOCEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(2-methyl-1H-benzimidazol-6-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.610778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.02727048
• LogD (pH = 7.4): 1.8480095
• Log P: 2.0586174
• 摩尔折射率: 85.482 cm^3
• 极化性: 31.932964 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: 2.54
• LOG S: -2.75
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4