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

• ChemBase编号: 791880
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1c(nc(nc1)C1CC1)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C17H21N5O3/c1-10-13(8-18-15(19-10)11-2-3-11)16(24)21-5-4-12-14(9-21)20-22(6-7-23)17(12)25/h8,11,20,23H,2-7,9H2,1H3
• InChIKey: QTIMINIFTXPOPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.7266818
• LogD (pH = 7.4): -0.72658813
• Log P: -0.7265869
• 摩尔折射率: 102.7668 cm^3
• 极化性: 33.948063 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.523904
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -1.15
• LOG S: -2.03
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5