4-{1-[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine

• ChemBase编号: 567033
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(c(nc(n1)c1cnccc1)N1CCC(N3CCOCC3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1cccnc1)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N7O/c1-15-18-20(26(2)25-15)23-19(16-4-3-7-22-14-16)24-21(18)28-8-5-17(6-9-28)27-10-12-29-13-11-27/h3-4,7,14,17H,5-6,8-13H2,1-2H3
• InChIKey: IRSYLXMHPMPGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine
• 别名: 1,3-dimethyl-4-[4-(4-morpholinyl)-1-piperidinyl]-6-(3-pyridinyl)-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): -0.33760938
• LogD (pH = 7.4): 1.3393077
• Log P: 1.7272986
• 摩尔折射率: 135.0194 cm^3
• 极化性: 43.56738 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.64
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3