2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 352005
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(c1c(nccc1)SC)NC(Cc1cnccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C15H17N3OS/c1-11(9-12-5-3-7-16-10-12)18-14(19)13-6-4-8-17-15(13)20-2/h3-8,10-11H,9H2,1-2H3,(H,18,19)
• InChIKey: ATMSEVRSOTTYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: N-(1-methyl-2-pyridin-3-ylethyl)-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.554131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1737704
• LogD (pH = 7.4): 2.2632976
• Log P: 2.2646012
• 摩尔折射率: 82.5781 cm^3
• 极化性: 31.385765 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.06
• LOG S: -1.75
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5