N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 657024
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C15H17N5/c1-9-6-12-13(7-10(9)2)20-14(19-12)8-17-15-16-5-4-11(3)18-15/h4-7H,8H2,1-3H3,(H,19,20)(H,16,17,18)
• InChIKey: PJQSLTWJCOXNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpyrimidin-2-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpyrimidin-2-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.946366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0411263
• LogD (pH = 7.4): 2.435129
• Log P: 2.4434104
• 摩尔折射率: 80.3861 cm^3
• 极化性: 30.72952 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.7
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3