methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate

• ChemBase编号: 328671
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-13-18(25)22(12-16(24)27-2)8-9-23(13)19(26)15-10-20-17(21-11-15)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: HZQAPLCAZOJWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate
• 别名: methyl {3-methyl-2-oxo-4-[(2-phenylpyrimidin-5-yl)carbonyl]piperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 19.520113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81137997
• LogD (pH = 7.4): 0.8113826
• Log P: 0.81138265
• 摩尔折射率: 108.084 cm^3
• 极化性: 37.664986 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5