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

• ChemBase编号: 394633
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c(cc([nH]3)C)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C21H24N4O3S2/c1-13-9-14(2)24-20(13)21(26)25-7-6-17-16(12-25)10-22-15(3)18(17)11-23-30(27,28)19-5-4-8-29-19/h4-5,8-10,23-24H,6-7,11-12H2,1-3H3
• InChIKey: XEMLLFYTZSUKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({7-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-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: 2
• LogD (pH = 5.5): 1.9933233
• LogD (pH = 7.4): 2.1446333
• Log P: 2.1627834
• 摩尔折射率: 118.0467 cm^3
• 极化性: 45.09058 Å^3
• 极化表面积: 95.16 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -5.69
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4