N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 451036
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O2/c1-12-8-13(2)24-19(26-3)16(12)11-23-18(25)15-9-21-17(22-10-15)14-4-6-20-7-5-14/h4-10H,11H2,1-3H3,(H,23,25)
• InChIKey: RSDQFBDXNJIGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.029717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7718515
• LogD (pH = 7.4): 1.8000827
• Log P: 1.8004543
• 摩尔折射率: 108.8167 cm^3
• 极化性: 37.342514 Å^3
• 极化表面积: 89.89 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5