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

• ChemBase编号: 348021
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12c(N3CC(NCC3)C)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCNC(C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H20N6O/c1-9-7-19(5-4-14-9)13-10-6-15-18(2)12(10)16-11(17-13)8-20-3/h6,9,14H,4-5,7-8H2,1-3H3
• InChIKey: HGKRSRBQXBSDIM-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-methylpiperazine
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine
• 别名: 6-(methoxymethyl)-1-methyl-4-(3-methyl-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): -2.267688
• LogD (pH = 7.4): -0.6562819
• Log P: 0.7757374
• 摩尔折射率: 88.9001 cm^3
• 极化性: 29.477585 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -0.63
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3