1-(3,5-dimethylphenyl)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 687443
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(N3CC(=O)N(c4cc(cc(c4)C)C)CC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCN(C(=O)C2)c2cc(C)cc(c2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O2/c1-13-7-14(2)9-15(8-13)26-6-5-25(11-18(26)27)20-16-10-21-24(3)19(16)22-17(23-20)12-28-4/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: KNEKJOZGNRYTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.342712
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6263454
• LogD (pH = 7.4): 2.6269536
• Log P: 2.6269615
• 摩尔折射率: 119.3171 cm^3
• 极化性: 40.429585 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.45
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4