N,1-dimethyl-6-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 865330
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N(Cc1cc(no1)c1cnccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2onc(c2)c2cccnc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-4-6-17-22-18(15-11-21-26(3)19(15)23-17)25(2)12-14-9-16(24-27-14)13-7-5-8-20-10-13/h5,7-11H,4,6,12H2,1-3H3
• InChIKey: BRGTXLZWTALRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-propyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-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): 3.008909
• LogD (pH = 7.4): 3.1180747
• Log P: 3.1196117
• 摩尔折射率: 115.0398 cm^3
• 极化性: 39.84996 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -4.11
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6