2-[({1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 395607
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(N3CC(OCc4ncccc4)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)OCc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6O2/c1-24-18-16(10-21-24)19(23-17(22-18)13-26-2)25-9-5-7-15(11-25)27-12-14-6-3-4-8-20-14/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3
• InChIKey: KLNWVRPSHVQLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 6-(methoxymethyl)-1-methyl-4-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9048383
• LogD (pH = 7.4): 1.9136459
• Log P: 1.9137592
• 摩尔折射率: 113.9141 cm^3
• 极化性: 39.17803 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -1.73
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6