N-(3-hydroxypropyl)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 840582
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c12c(N3CC(C(=O)NCCCO)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)C(=O)NCCCO)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O3/c1-22-15-13(9-19-22)16(21-14(20-15)11-26-2)23-7-3-5-12(10-23)17(25)18-6-4-8-24/h9,12,24H,3-8,10-11H2,1-2H3,(H,18,25)
• InChIKey: WTYOGCKBLDMXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.155316
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.026183128
• LogD (pH = 7.4): -0.02542731
• Log P: -0.025417658
• 摩尔折射率: 109.8304 cm^3
• 极化性: 37.190258 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.9
• LOG S: -1.53
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7