N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 375231
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: [nH]1c(C(=O)NCCCc2c(ncs2)C)cccc1=O
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCCCc1scnc1C
• InChI: InChI=1S/C13H15N3O2S/c1-9-11(19-8-15-9)5-3-7-14-13(18)10-4-2-6-12(17)16-10/h2,4,6,8H,3,5,7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: CHCNGIDTOASJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.576438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44115818
• LogD (pH = 7.4): 0.43896922
• Log P: 0.44152722
• 摩尔折射率: 75.7761 cm^3
• 极化性: 27.689278 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: -0.46
• LOG S: -2.14
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5