2-[2-(1H-indol-3-yl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 611168
• 分子式: C24H19N5O
• 平均质量: 393.44056
• 单一同位素质量: 393.15896025
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(c2nc3c(c(C(=O)N(C)C)c2)cccc3)cn1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnc(nc1)c1c[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C24H19N5O/c1-29(2)24(30)18-11-22(28-21-10-6-4-7-16(18)21)15-12-26-23(27-13-15)19-14-25-20-9-5-3-8-17(19)20/h3-14,25H,1-2H3
• InChIKey: ULUQRVBDMNSKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-indol-3-yl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(1H-indol-3-yl)pyrimidin-5-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[2-(1H-indol-3-yl)-5-pyrimidinyl]-N,N-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.605272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9643476
• LogD (pH = 7.4): 3.96439
• Log P: 3.9643908
• 摩尔折射率: 126.7772 cm^3
• 极化性: 48.29156 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3