1-ethyl-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 493810
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(C(=O)NCc2cc(=O)[nH]cn2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H22N4O2/c1-3-18-6-4-5-14(2,9-18)13(20)15-8-11-7-12(19)17-10-16-11/h7,10H,3-6,8-9H2,1-2H3,(H,15,20)(H,16,17,19)
• InChIKey: GUGIGNPAYVOXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.266532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5646336
• LogD (pH = 7.4): -2.455651
• Log P: -0.8360175
• 摩尔折射率: 78.1452 cm^3
• 极化性: 29.504725 Å^3
• 极化表面积: 73.8 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: -0.35
• LOG S: -2.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4