N-(1-cyclopropanecarbonylpiperidin-3-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 326195
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(c(C(=O)NC2CN(C(=O)C3CC3)CCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H24N4O3/c1-13-4-6-14(7-5-13)18-22-11-17(20(27)24-18)19(26)23-16-3-2-10-25(12-16)21(28)15-8-9-15/h4-7,11,15-16H,2-3,8-10,12H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: SKMNAYNQEUITKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.795477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3729749
• LogD (pH = 7.4): 3.372809
• Log P: 3.3729787
• 摩尔折射率: 116.3448 cm^3
• 极化性: 40.358498 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4