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

• ChemBase编号: 691549
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H19N3/c1-12-6-5-9-16(19-12)18-17-14(10-11-21(18)2)13-7-3-4-8-15(13)20-17/h3-9,18,20H,10-11H2,1-2H3
• InChIKey: CETPGQQYHXGYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.238277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5243893
• LogD (pH = 7.4): 2.8972905
• Log P: 2.9048932
• 摩尔折射率: 85.1446 cm^3
• 极化性: 34.16389 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 1