5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674418
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H19ClN4O2S/c1-9-12(15(23)19-10(2)13(9)17)14(22)18-7-11-8-24-16(20-11)21-5-3-4-6-21/h8H,3-7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: VSVKFBAEIDTNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6372936
• LogD (pH = 7.4): 1.6356416
• Log P: 1.6376979
• 摩尔折射率: 96.3975 cm^3
• 极化性: 35.587593 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4