5,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 816900
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O2S2/c1-8-7-11(13(20)16-9(8)2)12(19)15-5-4-6-21-14-18-17-10(3)22-14/h7H,4-6H2,1-3H3,(H,15,19)(H,16,20)
• InChIKey: VBLVJEVTDQMEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43474913
• LogD (pH = 7.4): 0.43465713
• Log P: 0.43475303
• 摩尔折射率: 91.9473 cm^3
• 极化性: 33.61247 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6