N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 550979
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(c2c(nc(nc2)NCc2nc(no2)CCOC)CC1)c1ccccc1
• Canonical SMILES: COCCc1noc(n1)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-25-10-8-16-22-17(26-23-16)12-20-18-19-11-15-14(21-18)7-9-24(15)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,19,20,21)
• InChIKey: UOYSPJYALMBYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.330934
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.002376
• LogD (pH = 7.4): 2.0114903
• Log P: 2.011608
• 摩尔折射率: 99.3097 cm^3
• 极化性: 36.002037 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7