N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 330422
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(=O)[nH]c1)C1CCCC1
• InChI: InChI=1S/C17H20N2O2S/c1-12-6-8-15(22-12)11-19(14-4-2-3-5-14)17(21)13-7-9-16(20)18-10-13/h6-10,14H,2-5,11H2,1H3,(H,18,20)
• InChIKey: AYPAWOJDQJSAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7302377
• LogD (pH = 7.4): 2.7299924
• Log P: 2.7302425
• 摩尔折射率: 88.6321 cm^3
• 极化性: 33.326153 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4