methyl 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate

• ChemBase编号: 506778
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H18N4O3/c1-8-12-13(15-9(2)16-14(12)21-17-8)18-5-4-10(7-18)6-11(19)20-3/h10H,4-7H2,1-3H3
• InChIKey: ZHQCOZNBOISBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4846429
• LogD (pH = 7.4): 1.4847577
• Log P: 1.4847591
• 摩尔折射率: 77.4507 cm^3
• 极化性: 29.039257 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.69
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4