1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 389552
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12C(N(C(=O)Cc3ncccc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C24H22N4O/c1-16-7-6-11-21(26-16)24-23-19(18-9-2-3-10-20(18)27-23)12-14-28(24)22(29)15-17-8-4-5-13-25-17/h2-11,13,24,27H,12,14-15H2,1H3
• InChIKey: IBPATHAPUDXVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-yl)ethanone
• 别名: 1-(6-methyl-2-pyridinyl)-2-(2-pyridinylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0789032
• LogD (pH = 7.4): 3.1335843
• Log P: 3.1343052
• 摩尔折射率: 111.6088 cm^3
• 极化性: 44.400776 Å^3
• 极化表面积: 61.88 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: 3.43
• LOG S: -6.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3