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

• ChemBase编号: 701420
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CC1OCCCC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)CC1CCCCO1
• InChI: InChI=1S/C19H24N6O/c1-13-16-18(24(2)12-15-6-4-5-11-26-15)21-17(14-7-9-20-10-8-14)22-19(16)25(3)23-13/h7-10,15H,4-6,11-12H2,1-3H3
• InChIKey: BRVDCOZGPSLMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(oxan-2-ylmethyl)-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-(oxan-2-ylmethyl)-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-6-(4-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): 2.7061796
• LogD (pH = 7.4): 2.722473
• Log P: 2.7226841
• 摩尔折射率: 123.3495 cm^3
• 极化性: 39.083755 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: 1.52
• LOG S: -3.07
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4