N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 587997
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(c2c(CNc3c(c(ncn3)C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1ncnc(c1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6/c1-13-14(2)22-11-23-18(13)21-10-15-6-5-9-20-19(15)25-12-24-16-7-3-4-8-17(16)25/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)
• InChIKey: KGGRVPOZABLABK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3614295
• LogD (pH = 7.4): 3.0156896
• Log P: 3.0309136
• 摩尔折射率: 109.5356 cm^3
• 极化性: 37.674294 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.1
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4