methyl 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate

• ChemBase编号: 122620
• 分子式: C11H15N3O2
• 平均质量: 221.2557
• 单一同位素质量: 221.11642674
• SMILES: c1(nc(c(C(=O)OC)cn1)C)N1CCCC1
• Canonical SMILES: COC(=O)c1cnc(nc1C)N1CCCC1
• InChI: InChI=1S/C11H15N3O2/c1-8-9(10(15)16-2)7-12-11(13-8)14-5-3-4-6-14/h7H,3-6H2,1-2H3
• InChIKey: LVZFFEYKLSDXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• 别名: methyl 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate

登记号

• PubChem SID: 162216973
• PubChem CID: 16490482

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3767974
• LogD (pH = 7.4): 1.3772048
• Log P: 1.3772099
• 摩尔折射率: 61.2547 cm^3
• 极化性: 22.538107 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true