1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 456341
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c12c(N3CC(=O)N(Cc4cc5c(OCO5)cc4)CC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCN(C(=O)C2)Cc2ccc3c(c2)OCO3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H22N6O3/c1-3-17-22-19-14(9-21-24(19)2)20(23-17)26-7-6-25(18(27)11-26)10-13-4-5-15-16(8-13)29-12-28-15/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: IAYSDWXCKHMXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.463469
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.178792
• LogD (pH = 7.4): 2.266017
• Log P: 2.267251
• 摩尔折射率: 118.0101 cm^3
• 极化性: 40.47331 Å^3
• 极化表面积: 85.61 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: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.48
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4