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

• ChemBase编号: 440592
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1sccc1C)CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H24N4O2S/c1-15-7-10-32-23(15)24(30)28-13-21-16(2)27-12-19-14-29(9-6-20(19)21)25(31)18-3-4-22-17(11-18)5-8-26-22/h3-5,7-8,10-12,26H,6,9,13-14H2,1-2H3,(H,28,30)
• InChIKey: SZQVRVSVVVJLEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1023574
• LogD (pH = 7.4): 3.270479
• Log P: 3.2731519
• 摩尔折射率: 126.8919 cm^3
• 极化性: 48.29985 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -6.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4