4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 744931
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C20H24N6O/c1-13-6-5-7-16(10-13)11-25-8-9-26(15(3)20(25)27)19-17-14(2)23-24(4)18(17)21-12-22-19/h5-7,10,12,15H,8-9,11H2,1-4H3
• InChIKey: FENGGFKODDFXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.643375
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.743191
• LogD (pH = 7.4): 2.4284935
• Log P: 2.4513335
• 摩尔折射率: 117.1185 cm^3
• 极化性: 39.736988 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -4.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3