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

• ChemBase编号: 431027
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O3/c1-10-6-16(21-18(19)20-10)23-5-4-13-12(8-23)17(22-26-13)11-2-3-14-15(7-11)25-9-24-14/h2-3,6-7H,4-5,8-9H2,1H3,(H2,19,20,21)
• InChIKey: XWISHXXIGLOQDH-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]-6-methylpyrimidin-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]-6-methylpyrimidin-2-amine
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.015123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37642696
• LogD (pH = 7.4): 1.535491
• Log P: 2.2099829
• 摩尔折射率: 96.5855 cm^3
• 极化性: 36.299778 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: 1.88
• LOG S: -3.37
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 2