ethyl 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine-5-carboxylate

• ChemBase编号: 61064
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(N2Cc3c(CC2)cccc3)nc(c(C(=O)OCC)cn1)C
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-3-22-16(21)15-10-18-17(19-12(15)2)20-9-8-13-6-4-5-7-14(13)11-20/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: FOZIEEPSVMTKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylate
• 别名: Ethyl 2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD08131939
• PubChem SID: 162026805
• PubChem CID: 16488258

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0922167
• LogD (pH = 7.4): 3.0925775
• Log P: 3.092582
• 摩尔折射率: 86.3845 cm^3
• 极化性: 32.018143 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false