3,6-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 356880
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c12c(c(nc(n1)C)NC(c1ccc(n3ncnc3)cc1)C)c(no2)C
• Canonical SMILES: Cc1nc(NC(c2ccc(cc2)n2ncnc2)C)c2c(n1)onc2C
• InChI: InChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-11(2)23-25-17(15)22-12(3)21-16/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: INWKCABLMLFNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.90235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.225348
• LogD (pH = 7.4): 2.2255945
• Log P: 2.2255976
• 摩尔折射率: 96.735 cm^3
• 极化性: 35.52004 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.55
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4