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

• ChemBase编号: 656081
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-10-22-18(15(2)19(14)28-4)13-26(3)20(27)16-11-23-21(24-12-16)25-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,24,25)
• InChIKey: JGPXWYOPURFQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8104925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9733014
• LogD (pH = 7.4): 2.8670046
• Log P: 2.9238837
• 摩尔折射率: 108.5054 cm^3
• 极化性: 40.53216 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6