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

• ChemBase编号: 784793
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(c(C(=O)NCC2CN(C(=O)C3CC3)CCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-14-4-6-16(7-5-14)19-23-12-18(21(28)25-19)20(27)24-11-15-3-2-10-26(13-15)22(29)17-8-9-17/h4-7,12,15,17H,2-3,8-11,13H2,1H3,(H,24,27)(H,23,25,28)
• InChIKey: NNOJLTAANPKUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.797353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4440885
• LogD (pH = 7.4): 3.4439235
• Log P: 3.4440925
• 摩尔折射率: 121.2848 cm^3
• 极化性: 42.19692 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.09
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5