4-amino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 390790
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(c1cc(N)ccn1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1nccc(c1)N)C
• InChI: InChI=1S/C16H19N3OS/c1-12-3-5-14(6-4-12)21-10-9-19(2)16(20)15-11-13(17)7-8-18-15/h3-8,11H,9-10H2,1-2H3,(H2,17,18)
• InChIKey: IFWUEAURAOIWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide
• 别名: 4-amino-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1993518
• LogD (pH = 7.4): 2.2928205
• Log P: 2.2941642
• 摩尔折射率: 89.1936 cm^3
• 极化性: 33.329823 Å^3
• 极化表面积: 59.22 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: 2.48
• LOG S: -3.52
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5