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

• ChemBase编号: 601803
• 分子式: C14H16ClN3O2S
• 平均质量: 325.81374
• 单一同位素质量: 325.06517545
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c(=O)[nH]c1)Cl)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1c[nH]c(=O)c(c1)Cl)C)C)C
• InChI: InChI=1S/C14H16ClN3O2S/c1-7(12-8(2)21-9(3)17-12)18(4)14(20)10-5-11(15)13(19)16-6-10/h5-7H,1-4H3,(H,16,19)
• InChIKey: XAPCBNZGPIWCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5521852
• LogD (pH = 7.4): 1.5500122
• Log P: 1.5555385
• 摩尔折射率: 83.7411 cm^3
• 极化性: 31.341703 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.89
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3