2-methyl-6-{[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase编号: 484273
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3/c1-15(2)13-21-22-19(18-9-4-5-10-20(18)24-22)11-12-25(21)14-17-8-6-7-16(3)23-17/h4-10,15,21,24H,11-14H2,1-3H3
• InChIKey: QHMQAJKQNLVVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-isobutyl-2-[(6-methyl-2-pyridinyl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.374527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.240166
• LogD (pH = 7.4): 4.3008556
• Log P: 4.363622
• 摩尔折射率: 103.4917 cm^3
• 极化性: 41.553776 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.0
• LOG S: -4.43
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3