2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

• ChemBase编号: 774199
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)c1occc1)Cc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1c1cnc(nc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C21H19N5O2/c27-17-5-2-1-4-14(17)12-26-8-7-16-19(25-13-24-16)20(26)15-10-22-21(23-11-15)18-6-3-9-28-18/h1-6,9-11,13,20,27H,7-8,12H2,(H,24,25)
• InChIKey: JLKVCEGPRYATGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC传统名: 2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• 别名: 2-({4-[2-(2-furyl)pyrimidin-5-yl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.744928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0131328
• LogD (pH = 7.4): 2.2644372
• Log P: 2.2990615
• 摩尔折射率: 115.7485 cm^3
• 极化性: 40.375492 Å^3
• 极化表面积: 91.07 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -0.84
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 4