N-cyclopropyl-2-(methylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 763204
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C(=O)(c1c(nccc1)NC)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21N3OS/c1-19-17-16(4-3-11-20-17)18(22)21(14-7-8-14)12-13-5-9-15(23-2)10-6-13/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,19,20)
• InChIKey: GWOVWUWEBDDNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(methylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(methylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: N-cyclopropyl-2-(methylamino)-N-[4-(methylthio)benzyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.852488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3731828
• LogD (pH = 7.4): 3.5854743
• Log P: 3.5890563
• 摩尔折射率: 97.8629 cm^3
• 极化性: 36.357285 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6