2-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 833284
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2ccc(CNC(=O)c3cnc(nc3)CC)cc2)CC(CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C20H26N4O/c1-3-19-21-12-17(13-22-19)20(25)23-11-16-6-8-18(9-7-16)24-10-4-5-15(2)14-24/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,23,25)
• InChIKey: AXPBPPRTSREUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[4-(3-methyl-1-piperidinyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.230211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9914453
• LogD (pH = 7.4): 3.315232
• Log P: 3.3214107
• 摩尔折射率: 101.6035 cm^3
• 极化性: 37.873016 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5