N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 671338
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc(NC(=O)CC)ccc1C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N1CCC(CC1)c1ccncn1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-19(26)23-16-5-4-14(2)18(12-16)24-20(27)25-10-7-15(8-11-25)17-6-9-21-13-22-17/h4-6,9,12-13,15H,3,7-8,10-11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: IBILOUFIYDOQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(propionylamino)phenyl]-4-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.253965
• LogD (pH = 7.4): 2.2539914
• Log P: 2.2539923
• 摩尔折射率: 106.9742 cm^3
• 极化性: 39.277416 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4