2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 408707
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc2NCc2nn3c(c2)CN(CC3)CC(C)C)C)oc(n1)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C18H25N7O/c1-11(2)9-24-5-6-25-15(10-24)7-14(23-25)8-19-17-16-18(21-12(3)20-17)26-13(4)22-16/h7,11H,5-6,8-10H2,1-4H3,(H,19,20,21)
• InChIKey: JEEBBCIBVXOVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.599258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6522112
• LogD (pH = 7.4): 1.1282094
• Log P: 1.8678203
• 摩尔折射率: 112.1016 cm^3
• 极化性: 37.90509 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.36
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5