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

• ChemBase编号: 666484
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nc2c(n1C)cccc2)CN(c1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H20N6/c1-14-11-18(24-20(22-14)15-7-6-10-21-12-15)25(2)13-19-23-16-8-4-5-9-17(16)26(19)3/h4-12H,13H2,1-3H3
• InChIKey: FLEGOUDFUQIASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.1143887
• LogD (pH = 7.4): 3.6371331
• Log P: 3.6481001
• 摩尔折射率: 113.0569 cm^3
• 极化性: 40.211197 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.02
• LOG S: -4.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0