2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide

• ChemBase编号: 528316
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(C(=O)NCCCSCc2cc(ccc2)C)cc(nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N2OS/c1-14-6-4-7-17(10-14)13-23-9-5-8-20-19(22)18-11-15(2)21-16(3)12-18/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,20,22)
• InChIKey: GQEYAUJWDHHMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-{3-[(3-methylbenzyl)thio]propyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.430739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1546972
• LogD (pH = 7.4): 3.2338715
• Log P: 3.234983
• 摩尔折射率: 98.5995 cm^3
• 极化性: 37.586994 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.82
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7