4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase编号: 424826
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1nccc(n1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O3/c18-17-19-5-3-15(20-17)22-6-4-12-11(8-22)16(21-25-12)10-1-2-13-14(7-10)24-9-23-13/h1-3,5,7H,4,6,8-9H2,(H2,18,19,20)
• InChIKey: WTFOSTOIPKGWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.77531785
• LogD (pH = 7.4): 1.8480321
• Log P: 2.0786128
• 摩尔折射率: 91.994 cm^3
• 极化性: 34.539795 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 2