3-{1-methyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 562921
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-3-9-26-13-14-6-8-25(12-14)19-16-11-21-24(2)18(16)22-17(23-19)15-5-4-7-20-10-15/h4-5,7,10-11,14H,3,6,8-9,12-13H2,1-2H3
• InChIKey: XVQHJLZLABBUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{1-methyl-4-[3-(propoxymethyl)pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1-methyl-4-[3-(propoxymethyl)-1-pyrrolidinyl]-6-(3-pyridinyl)-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): 2.5873911
• LogD (pH = 7.4): 2.5954807
• Log P: 2.5955849
• 摩尔折射率: 123.7686 cm^3
• 极化性: 39.166157 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6