ethyl 4-methyl-2-{[3-(morpholin-4-yl)propyl]amino}pyrimidine-5-carboxylate

• ChemBase编号: 61058
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c(nc(nc1)NCCCN1CCOCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)NCCCN1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-3-22-14(20)13-11-17-15(18-12(13)2)16-5-4-6-19-7-9-21-10-8-19/h11H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: HFRXEZZJRSNHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-{[3-(morpholin-4-yl)propyl]amino}pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-{[3-(morpholin-4-yl)propyl]amino}pyrimidine-5-carboxylate
• 别名: Ethyl 4-methyl-2-[(3-morpholin-4-ylpropyl)amino]-pyrimidine-5-carboxylate

登记号

• MDL号: MFCD19103603
• PubChem SID: 162026799
• PubChem CID: 50878133

理论计算性质

• Acid pKa: 14.883795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8347291
• LogD (pH = 7.4): 0.44019768
• Log P: 0.5530585
• 摩尔折射率: 86.1865 cm^3
• 极化性: 32.124172 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 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