2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 467790
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1cn(cc1)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O/c1-26-12-9-16(15-26)14-21(28)27-13-10-18-17-6-2-3-7-19(17)25-22(18)23(27)20-8-4-5-11-24-20/h2-9,11-12,15,23,25H,10,13-14H2,1H3
• InChIKey: VXUIWOQFNUIPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1328359
• LogD (pH = 7.4): 3.138248
• Log P: 3.1383173
• 摩尔折射率: 109.2017 cm^3
• 极化性: 42.998116 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.07
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3