1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 397850
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2nc(ccc2)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C28H24N4O2/c1-17-8-7-12-23(29-17)26-25-19(18-9-3-5-11-22(18)30-25)14-15-32(26)28(34)21-16-31(2)24-13-6-4-10-20(24)27(21)33/h3-13,16,26,30H,14-15H2,1-2H3
• InChIKey: MVPYGMRHWXGXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinolin-4-one
• 别名: 1-methyl-3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -7.31

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.1439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.700087
• LogD (pH = 7.4): 3.7278724
• Log P: 3.7282388
• 摩尔折射率: 132.0999 cm^3
• 极化性: 51.0271 Å^3
• 极化表面积: 69.3 Å^2