2-methyl-6-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 665856
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14-20-12-16(19(25)22-14)18(24)21-13-17(15-8-4-2-5-9-15)23-10-6-3-7-11-23/h2,4-5,8-9,12,17H,3,6-7,10-11,13H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: PLVMNVZVTALEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.123902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7138866
• LogD (pH = 7.4): 0.031305984
• Log P: 0.78916025
• 摩尔折射率: 96.5868 cm^3
• 极化性: 37.237453 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.41
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5