N-cyclopropyl-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 546882
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)c1c(ccnc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cnccc1C)C1CC1
• InChI: InChI=1S/C18H20N2OS/c1-13-9-10-19-11-17(13)18(21)20(15-5-6-15)12-14-3-7-16(22-2)8-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3
• InChIKey: ZJCYVLAFULEFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: N-cyclopropyl-4-methyl-N-[4-(methylthio)benzyl]nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.13
• 极化表面积: 33.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3390572
• LogD (pH = 7.4): 3.384621
• Log P: 3.385242
• 摩尔折射率: 92.3968 cm^3
• 极化性: 35.14252 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5