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

• ChemBase编号: 406860
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C13H17N5O2S/c1-7-6-8(2)16-12(20)10(7)11(19)15-5-3-4-9-17-18-13(14)21-9/h6H,3-5H2,1-2H3,(H2,14,18)(H,15,19)(H,16,20)
• InChIKey: VUWYPEMHJDSJPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034529
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5800492
• LogD (pH = 7.4): -0.58013326
• Log P: -0.5800439
• 摩尔折射率: 83.8385 cm^3
• 极化性: 29.932354 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.38
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5