4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 772088
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-7-9-17(10-8-14)20-24-13-18(21(27)25-20)22(28)26(4)16(3)12-19-15(2)6-5-11-23-19/h5-11,13,16H,12H2,1-4H3,(H,24,25,27)
• InChIKey: NQNDPSJXWXPCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 4.8959064
• 摩尔折射率: 120.4337 cm^3
• 极化性: 41.848564 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.787587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7658076
• LogD (pH = 7.4): 4.8937883

Provided by Chembridge

• Log P: 2.5
• LOG S: -2.78
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1