1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine

• ChemBase编号: 703636
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(N3CC(NCC3)c3ccccc3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCNC(C2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O/c1-23-17-14(10-20-23)18(22-16(21-17)12-25-2)24-9-8-19-15(11-24)13-6-4-3-5-7-13/h3-7,10,15,19H,8-9,11-12H2,1-2H3
• InChIKey: GTMBFLJOCDYQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpiperazine
• 别名: 6-(methoxymethyl)-1-methyl-4-(3-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65346134
• LogD (pH = 7.4): 1.0731757
• Log P: 2.1517942
• 摩尔折射率: 108.7641 cm^3
• 极化性: 37.217636 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 0.01
• LOG S: -1.98
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4