N-{[3-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 343872
• 分子式: C24H25N3O2S2
• 平均质量: 451.6042
• 单一同位素质量: 451.13881906
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1)c1c(ccs1)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C24H25N3O2S2/c1-15-9-11-31-22(15)24(29)27-10-8-18-17(14-27)12-25-16(2)20(18)13-26-23(28)19-6-4-5-7-21(19)30-3/h4-7,9,11-12H,8,10,13-14H2,1-3H3,(H,26,28)
• InChIKey: ZSXDXURRFUFXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(3-methylthiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(3-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6318128
• LogD (pH = 7.4): 3.7999341
• Log P: 3.802607
• 摩尔折射率: 128.5643 cm^3
• 极化性: 47.994354 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4