2-methyl-3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase编号: 585450
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: N1(C(=O)c2c(nccc2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccnc1C
• InChI: InChI=1S/C25H23N3O/c1-16-7-5-8-18(15-16)24-23-21(20-9-3-4-11-22(20)27-23)12-14-28(24)25(29)19-10-6-13-26-17(19)2/h3-11,13,15,24,27H,12,14H2,1-2H3
• InChIKey: DZPWZWITBPWAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• IUPAC传统名: 2-methyl-3-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• 别名: 1-(3-methylphenyl)-2-[(2-methyl-3-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.221648
• LogD (pH = 7.4): 4.2651362
• Log P: 4.2657223
• 摩尔折射率: 115.5746 cm^3
• 极化性: 45.029083 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: 4.53
• LOG S: -6.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2