1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 446672
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C18H17N3O2S/c1-20-12-16(4-5-17(20)22)18(23)21(11-15-6-8-24-13-15)10-14-3-2-7-19-9-14/h2-9,12-13H,10-11H2,1H3
• InChIKey: UUOXFNGQSJRNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.255465
• LogD (pH = 7.4): 1.3267078
• Log P: 1.3277171
• 摩尔折射率: 94.7309 cm^3
• 极化性: 35.45686 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.39
• LOG S: -0.71
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5