2-(2-hydroxyethyl)-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 316963
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c([nH]n(c1=O)CCO)CN(c1nc(c3cnccc3)ccn1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c24-9-8-23-16(25)13-4-7-22(11-15(13)21-23)17-19-6-3-14(20-17)12-2-1-5-18-10-12/h1-3,5-6,10,21,24H,4,7-9,11H2
• InChIKey: ZGYYHRKOHXHKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[4-(3-pyridinyl)-2-pyrimidinyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.04744408
• LogD (pH = 7.4): -0.025813896
• Log P: -0.025529396
• 摩尔折射率: 104.2618 cm^3
• 极化性: 35.73566 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.523904

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4