N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 371518
• 分子式: C24H24N4O3S2
• 平均质量: 480.60236
• 单一同位素质量: 480.12898265
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNS(=O)(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H24N4O3S2/c1-16-20(14-26-33(30,31)23-8-5-11-32-23)19-9-10-28(15-18(19)13-25-16)24(29)22-12-17-6-3-4-7-21(17)27(22)2/h3-8,11-13,26H,9-10,14-15H2,1-2H3
• InChIKey: UOMVOOYSRLDXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5228946
• LogD (pH = 7.4): 2.6742046
• Log P: 2.6923547
• 摩尔折射率: 129.0802 cm^3
• 极化性: 50.771458 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.06
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4