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

• ChemBase编号: 432370
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2c(n(nc2C)C)nc(n1)C)N1C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C21H26N6O/c1-13-6-8-17(9-7-13)12-26-10-11-27(15(3)21(26)28)20-18-14(2)24-25(5)19(18)22-16(4)23-20/h6-9,15H,10-12H2,1-5H3
• InChIKey: VPQDQQCZFJRMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]-4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methylphenyl)methyl]-4-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)-4-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.64337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.156003
• LogD (pH = 7.4): 3.1562104
• Log P: 3.156213
• 摩尔折射率: 121.7429 cm^3
• 极化性: 41.49918 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: 1.13
• LOG S: -5.08
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3