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

• ChemBase编号: 625254
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-14-9-15(2)23-18(10-14)13-25(3)19(26)16-11-21-20(22-12-16)24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,21,22,24)
• InChIKey: HICJPVOCXVGHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.810499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3425026
• LogD (pH = 7.4): 2.6924787
• Log P: 2.699504
• 摩尔折射率: 101.5925 cm^3
• 极化性: 38.00882 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: 1.34
• LOG S: -1.58
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5