6-methyl-2-oxo-N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 481365
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(csc1CCNC(=O)c1cc(=O)[nH]c(c1)C)C(C)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)12-8-21-14(18-12)4-5-16-15(20)11-6-10(3)17-13(19)7-11/h6-9H,4-5H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: ISEDIHYLXNHHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.967003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1388502
• LogD (pH = 7.4): 1.1389525
• Log P: 1.1390593
• 摩尔折射率: 84.2228 cm^3
• 极化性: 31.354477 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: 1.36
• LOG S: -2.59
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5