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

• ChemBase编号: 848743
• 分子式: C26H23N5
• 平均质量: 405.49432
• 单一同位素质量: 405.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H23N5/c1-2-10-23-21(9-1)22-12-16-30(26(25(22)29-23)24-11-3-4-14-28-24)18-20-8-6-15-31(20)19-7-5-13-27-17-19/h1-11,13-15,17,26,29H,12,16,18H2
• InChIKey: WVNFNWLEDGDRRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8193026
• LogD (pH = 7.4): 4.155881
• Log P: 4.1618433
• 摩尔折射率: 132.6387 cm^3
• 极化性: 49.10494 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.84
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4