N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 791101
• 分子式: C13H16ClN5O2S
• 平均质量: 341.81644
• 单一同位素质量: 341.07132346
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)(C)C
• InChI: InChI=1S/C13H16ClN5O2S/c1-5-7(9(20)16-6(2)8(5)14)10(21)17-13(3,4)11-18-19-12(15)22-11/h1-4H3,(H2,15,19)(H,16,20)(H,17,21)
• InChIKey: XJHCWDSJHCWELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.655234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.40437955
• LogD (pH = 7.4): 0.40227744
• Log P: 0.4044087
• 摩尔折射率: 88.3075 cm^3
• 极化性: 31.841599 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.06
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3