2-methyl-6-[2-(pyridin-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 553922
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C23H22N4/c1-16-6-4-10-21(25-16)23-22-19(18-8-2-3-9-20(18)26-22)11-13-27(23)15-17-7-5-12-24-14-17/h2-10,12,14,23,26H,11,13,15H2,1H3
• InChIKey: ZJXDUDWXHGJBLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.233741
• LogD (pH = 7.4): 3.4089398
• Log P: 3.411694
• 摩尔折射率: 107.6003 cm^3
• 极化性: 42.856224 Å^3
• 极化表面积: 44.81 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: 3.08
• LOG S: -4.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3