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

• ChemBase编号: 422745
• 分子式: C25H22N6
• 平均质量: 406.48238
• 单一同位素质量: 406.19059473
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H22N6/c1-2-9-21-19(8-1)20-11-16-30(24(23(20)29-21)22-10-3-4-12-26-22)17-18-7-5-15-31(18)25-27-13-6-14-28-25/h1-10,12-15,24,29H,11,16-17H2
• InChIKey: VYJCTMGIXNVFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyrimidine
• 别名: 1-(2-pyridinyl)-2-{[1-(2-pyrimidinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0140653
• LogD (pH = 7.4): 4.1330423
• Log P: 4.1347914
• 摩尔折射率: 131.4059 cm^3
• 极化性: 47.47879 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.52
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4