1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 670817
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(C(=O)c1cccn(c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-14-8-11-25-17(14)13-22(12-15-6-3-4-9-20-15)19(24)16-7-5-10-21(2)18(16)23/h3-11H,12-13H2,1-2H3
• InChIKey: ZDNVBWDCALMBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-methyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.18958
• LogD (pH = 7.4): 2.207012
• Log P: 2.2072392
• 摩尔折射率: 99.1091 cm^3
• 极化性: 37.21576 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: 0.94
• LOG S: -1.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5