3-(2-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase编号: 523298
• 分子式: C29H26N4O
• 平均质量: 446.54294
• 单一同位素质量: 446.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C29H26N4O/c1-19-7-2-3-10-23(19)29-30-16-20(17-31-29)18-33-14-13-25-24-11-4-5-12-26(24)32-27(25)28(33)21-8-6-9-22(34)15-21/h2-12,15-17,28,32,34H,13-14,18H2,1H3
• InChIKey: FNYAVEOWBSKJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC传统名: 3-(2-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• 别名: 3-(2-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.386153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.7175865
• LogD (pH = 7.4): 6.077687
• Log P: 6.0895057
• 摩尔折射率: 146.8672 cm^3
• 极化性: 53.765556 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.35
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4