3-methyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 628538
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-10-16(24)18-7-8-23(10)15-12-9-19-22(2)14(12)20-13(21-15)11-3-5-17-6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)
• InChIKey: MQIXOLJBIZJPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 3-methyl-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 3-methyl-4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.777177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1017479
• LogD (pH = 7.4): 1.1037965
• Log P: 1.1038228
• 摩尔折射率: 111.2307 cm^3
• 极化性: 34.1618 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.38
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2