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

• ChemBase编号: 313819
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)C(=O)CC(C)C)Cc2c(c(CNC(=O)c3[nH]c4c(c3)cccc4)c(nc2)C)CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C25H28N4O3/c1-15(2)10-23(30)25(32)29-9-8-19-18(14-29)12-26-16(3)20(19)13-27-24(31)22-11-17-6-4-5-7-21(17)28-22/h4-7,11-12,15,28H,8-10,13-14H2,1-3H3,(H,27,31)
• InChIKey: WIPLLMDPGVETDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4632285
• LogD (pH = 7.4): 2.6313422
• Log P: 2.6340191
• 摩尔折射率: 123.2903 cm^3
• 极化性: 47.78707 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -6.3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5