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

• ChemBase编号: 357887
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)c1cc(ncc1)NC
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccnc(c1)NC)C
• InChI: InChI=1S/C16H19N3OS/c1-17-15-10-13(7-8-18-15)16(20)19(2)11-12-5-4-6-14(9-12)21-3/h4-10H,11H2,1-3H3,(H,17,18)
• InChIKey: YBSMKFYAVBXJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3846781
• LogD (pH = 7.4): 2.4722435
• Log P: 2.4734917
• 摩尔折射率: 90.6517 cm^3
• 极化性: 33.401134 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5