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

• ChemBase编号: 537820
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C28H24N4O2/c33-21-6-3-5-20(17-21)27-26-24(23-7-1-2-8-25(23)31-26)13-16-32(27)18-19-9-11-22(12-10-19)34-28-29-14-4-15-30-28/h1-12,14-15,17,27,31,33H,13,16,18H2
• InChIKey: OAUMHXKMAQMYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.847481
• LogD (pH = 7.4): 5.4141407
• Log P: 5.4340053
• 摩尔折射率: 132.6017 cm^3
• 极化性: 51.990906 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.4
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5