4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 399844
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(N2C(C(=O)N(CC2)c2ccccc2)C)nc(nc2c1cn[nH]2)N
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C16H17N7O/c1-10-15(24)23(11-5-3-2-4-6-11)8-7-22(10)14-12-9-18-21-13(12)19-16(17)20-14/h2-6,9-10H,7-8H2,1H3,(H3,17,18,19,20,21)
• InChIKey: HLFCCHMQIDLMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 5.5318527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6432422
• LogD (pH = 7.4): 0.9353095
• Log P: 1.4662114
• 摩尔折射率: 92.0812 cm^3
• 极化性: 33.74586 Å^3
• 极化表面积: 104.03 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.88
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2