6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 455517
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC(c3ncc(cc3)C)(CC1)O)cnn2C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O2/c1-12-3-4-14(19-9-12)18(26)5-7-24(8-6-18)11-15-21-16-13(17(25)22-15)10-20-23(16)2/h3-4,9-10,26H,5-8,11H2,1-2H3,(H,21,22,25)
• InChIKey: PLYSLBXARLLMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.981682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58421075
• LogD (pH = 7.4): -0.18939546
• Log P: -0.17000923
• 摩尔折射率: 109.7144 cm^3
• 极化性: 36.519318 Å^3
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.69
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3