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

• ChemBase编号: 339163
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cscc1)CCN(C2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H26N4O2S/c1-16-22(13-26-23(29)18-9-11-31-15-18)21-8-10-28(14-19(21)12-25-16)24(30)17-4-6-20(7-5-17)27(2)3/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3,(H,26,29)
• InChIKey: GHKUNALWBNDNAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4618356
• LogD (pH = 7.4): 2.63385
• Log P: 2.6365728
• 摩尔折射率: 125.4087 cm^3
• 极化性: 46.16629 Å^3
• 极化表面积: 65.54 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: 3.03
• LOG S: -6.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4