N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 544754
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(nc2c(c1NCc1noc(c1)CC(C)C)CNC2)c1cnccc1
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H22N6O/c1-12(2)6-15-7-14(25-26-15)9-22-19-16-10-21-11-17(16)23-18(24-19)13-4-3-5-20-8-13/h3-5,7-8,12,21H,6,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: PYLAZMMYSBAPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.722507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38164866
• LogD (pH = 7.4): 2.0728273
• Log P: 2.5140688
• 摩尔折射率: 112.1199 cm^3
• 极化性: 38.2317 Å^3
• 极化表面积: 88.76 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: 2
• Log P: 0.67
• LOG S: -1.32
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6