N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 723049
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(nc(nc1NC(c1cn(nc1)c1ccc(cc1)OC)C)C)oc(n2)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C19H20N6O2/c1-11(21-18-17-19(23-12(2)22-18)27-13(3)24-17)14-9-20-25(10-14)15-5-7-16(26-4)8-6-15/h5-11H,1-4H3,(H,21,22,23)
• InChIKey: LKXGERBAGWIHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.865444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.716683
• LogD (pH = 7.4): 2.7167192
• Log P: 2.7167196
• 摩尔折射率: 102.7687 cm^3
• 极化性: 38.915264 Å^3
• 极化表面积: 90.89 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: 1.89
• LOG S: -4.54
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5