N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide

• ChemBase编号: 607056
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(N2CCCCC2)cccn1)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1ncccc1N1CCCCC1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H21N5O2/c23-15-11-13(20-12-21-15)6-8-19-17(24)16-14(5-4-7-18-16)22-9-2-1-3-10-22/h4-5,7,11-12H,1-3,6,8-10H2,(H,19,24)(H,20,21,23)
• InChIKey: CMNQWOPZJSHPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-piperidin-1-ylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.431182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34993947
• LogD (pH = 7.4): 0.34650323
• Log P: 0.35006696
• 摩尔折射率: 92.9009 cm^3
• 极化性: 33.931057 Å^3
• 极化表面积: 86.69 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: 1.03
• LOG S: -2.47
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5