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

• ChemBase编号: 597632
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cnc(nc1)c1cnccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H18N6O3/c25-7-6-24-18(27)14-3-5-23(11-15(14)22-24)17(26)13-9-20-16(21-10-13)12-2-1-4-19-8-12/h1-2,4,8-10,22,25H,3,5-7,11H2
• InChIKey: ZSGNHQIEFCCAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0412536
• LogD (pH = 7.4): -1.0330453
• Log P: -1.0329394
• 摩尔折射率: 119.4059 cm^3
• 极化性: 36.808697 Å^3
• 极化表面积: 111.55 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: -1.23
• LOG S: -2.13
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4