methyl 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylate

• ChemBase编号: 123875
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(nc(nc1)NCCc1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1C)NCCc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-11-13(14(19)20-2)10-17-15(18-11)16-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: QRUFKJONXUBVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylate
• 别名: methyl 4-methyl-2-(phenethylamino)pyrimidine-5-carboxylate

登记号

• PubChem SID: 162218228
• PubChem CID: 43839829

理论计算性质

• Acid pKa: 14.763596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3486433
• LogD (pH = 7.4): 2.349273
• Log P: 2.349281
• 摩尔折射率: 78.8465 cm^3
• 极化性: 29.06966 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true