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

• ChemBase编号: 533902
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C2N(Cc3c(O)cccc3)CCc3c2nc[nH]3)n(c2ncccn2)ccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1c1cccn1c1ncccn1)nc[nH]2
• InChI: InChI=1S/C21H20N6O/c28-18-7-2-1-5-15(18)13-26-12-8-16-19(25-14-24-16)20(26)17-6-3-11-27(17)21-22-9-4-10-23-21/h1-7,9-11,14,20,28H,8,12-13H2,(H,24,25)
• InChIKey: ZZELARHTJOGBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC传统名: 2-({4-[1-(pyrimidin-2-yl)pyrrol-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• 别名: 2-{[4-(1-pyrimidin-2-yl-1H-pyrrol-2-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: 8.750331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1421567
• LogD (pH = 7.4): 2.4215262
• Log P: 2.4776847
• 摩尔折射率: 117.5224 cm^3
• 极化性: 40.53756 Å^3
• 极化表面积: 82.86 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: 2
• Log P: 0.89
• LOG S: -1.09
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4