2-[2-(3,5-dimethylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 481106
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12C(N(C(=O)c3cc(cc(c3)C)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O/c1-16-13-17(2)15-18(14-16)25(29)28-12-10-20-19-7-3-4-8-21(19)27-23(20)24(28)22-9-5-6-11-26-22/h3-9,11,13-15,24,27H,10,12H2,1-2H3
• InChIKey: OFHXQOMYLAHGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(3,5-dimethylbenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-(3,5-dimethylbenzoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.875957
• LogD (pH = 7.4): 4.8813653
• Log P: 4.8814344
• 摩尔折射率: 115.5772 cm^3
• 极化性: 45.025833 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2