N-{[3-methyl-7-(9-methyl-9H-carbazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide

• ChemBase编号: 749273
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1Cc3c(c(CNS(=O)(=O)C)c(nc3)C)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C25H26N4O3S/c1-16-22(14-27-33(3,31)32)19-10-11-29(15-18(19)13-26-16)25(30)17-8-9-24-21(12-17)20-6-4-5-7-23(20)28(24)2/h4-9,12-13,27H,10-11,14-15H2,1-3H3
• InChIKey: OOVWOTYLKLICMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(9-methyl-9H-carbazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[3-methyl-7-(9-methylcarbazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• 别名: N-({3-methyl-7-[(9-methyl-9H-carbazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5609771
• LogD (pH = 7.4): 1.7273842
• Log P: 1.7302674
• 摩尔折射率: 129.1157 cm^3
• 极化性: 51.86644 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3