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

• ChemBase编号: 762307
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC(OCc2ncccc2)CCC1)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)OCc2ccccn2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H24N6O/c1-13-17-18(24(3)23-13)21-14(2)22-19(17)25-10-6-8-16(11-25)26-12-15-7-4-5-9-20-15/h4-5,7,9,16H,6,8,10-12H2,1-3H3
• InChIKey: HQBGEDPZYSZTLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2326183
• LogD (pH = 7.4): 2.3424866
• Log P: 2.3440568
• 摩尔折射率: 112.0522 cm^3
• 极化性: 38.319965 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 0.43
• LOG S: -0.84
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4