N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 695985
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(CNC(=O)C(Sc2ccc(cc2)C)C)cccn1)N(C)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)C)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H23N3OS/c1-13-7-9-16(10-8-13)23-14(2)18(22)20-12-15-6-5-11-19-17(15)21(3)4/h5-11,14H,12H2,1-4H3,(H,20,22)
• InChIKey: XTKNRMRYNZKPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-[(4-methylphenyl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 15.280933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7303817
• LogD (pH = 7.4): 3.4478574
• Log P: 3.4763336
• 摩尔折射率: 98.5009 cm^3
• 极化性: 37.2302 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: -4.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5