N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 852689
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-9-8-13(16(21)19-10(9)2)15(20)17-7-5-6-14-18-11(3)12(4)22-14/h8H,5-7H2,1-4H3,(H,17,20)(H,19,21)
• InChIKey: KQZMZFUZOCXJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2243711
• LogD (pH = 7.4): 1.2254982
• Log P: 1.2256097
• 摩尔折射率: 89.1898 cm^3
• 极化性: 33.11089 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5