N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 610809
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c12c(c(nc(n1)C)NC(c1n(ncc1)C)COC)c(no2)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H18N6O2/c1-8-12-13(16-9(2)17-14(12)22-19-8)18-10(7-21-4)11-5-6-15-20(11)3/h5-6,10H,7H2,1-4H3,(H,16,17,18)
• InChIKey: MRSPSQRDPYCTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.093459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7364446
• LogD (pH = 7.4): 0.7366801
• Log P: 0.7366832
• 摩尔折射率: 94.275 cm^3
• 极化性: 30.478273 Å^3
• 极化表面积: 90.89 Å^2