2-{4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 858460
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(CN(c3nc(c4c(O)cccc4)nc(c3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-12-8-17(21-18(20-12)14-4-2-3-5-16(14)25)22-10-13-9-19-23(6-7-24)15(13)11-22/h2-5,8-9,24-25H,6-7,10-11H2,1H3
• InChIKey: OYCZNVZRVBVLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.340411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8910971
• LogD (pH = 7.4): 1.7953482
• Log P: 2.0231524
• 摩尔折射率: 117.6883 cm^3
• 极化性: 35.89494 Å^3
• 极化表面积: 87.3 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: 1.36
• LOG S: -2.24
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4