N,1-dimethyl-N-(oxan-2-ylmethyl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 687819
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(nc1N(CC1OCCCC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C18H22N6O/c1-23(12-14-7-3-4-9-25-14)17-15-11-20-24(2)18(15)22-16(21-17)13-6-5-8-19-10-13/h5-6,8,10-11,14H,3-4,7,9,12H2,1-2H3
• InChIKey: IOGUUTATETZQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(oxan-2-ylmethyl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-(oxan-2-ylmethyl)-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-(3-pyridinyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5023122
• LogD (pH = 7.4): 2.5217037
• Log P: 2.5219564
• 摩尔折射率: 118.758 cm^3
• 极化性: 37.323967 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: 1.24
• LOG S: -2.73
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4