N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 461429
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-14-10-20-9-8-15(14)13-24(2)18(25)16-11-21-19(22-12-16)23-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,22,23)
• InChIKey: PBNFEAPFUWAUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2110624
• LogD (pH = 7.4): 2.4813037
• Log P: 2.4866617
• 摩尔折射率: 97.5232 cm^3
• 极化性: 36.244503 Å^3
• 极化表面积: 71.01 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: 0.88
• LOG S: -1.08
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5