3-methyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 549988
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c12c(N3CC(NCC3)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCNC(C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6/c1-4-5-12-17-13-11(8-16-19(13)3)14(18-12)20-7-6-15-10(2)9-20/h8,10,15H,4-7,9H2,1-3H3
• InChIKey: WTXRXMXBYDKLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 3-methyl-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 1-methyl-4-(3-methyl-1-piperazinyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97651285
• LogD (pH = 7.4): 0.63204014
• Log P: 2.0745163
• 摩尔折射率: 91.6746 cm^3
• 极化性: 30.540085 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.18
• LOG S: -1.66
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3