N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide

• ChemBase编号: 319688
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3cc(N(C)C)ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H26N4O3S2/c1-16-22(13-25-32(29,30)20-8-10-31-15-20)21-7-9-27(14-18(21)12-24-16)23(28)17-5-4-6-19(11-17)26(2)3/h4-6,8,10-12,15,25H,7,9,13-14H2,1-3H3
• InChIKey: ZVPSULRKCPLIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.542721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2154012
• LogD (pH = 7.4): 2.3864686
• Log P: 2.3919635
• 摩尔折射率: 128.4882 cm^3
• 极化性: 48.64145 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.54
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4