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

• ChemBase编号: 501895
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c2c(CNc3nc(ncc3CC)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CCc1cnc(nc1NCc1cccnc1n1cnc2c1cccc2)C
• InChI: InChI=1S/C20H20N6/c1-3-15-11-22-14(2)25-19(15)23-12-16-7-6-10-21-20(16)26-13-24-17-8-4-5-9-18(17)26/h4-11,13H,3,12H2,1-2H3,(H,22,23,25)
• InChIKey: FKXIWFMKLHYWAV-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-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.43239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0921516
• LogD (pH = 7.4): 3.9340594
• Log P: 3.9599895
• 摩尔折射率: 114.1695 cm^3
• 极化性: 39.520065 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5