4-(2-ethylpyrimidine-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 759592
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3/c1-3-17-20-10-15(11-21-17)19(25)23-8-7-22(18(24)13-23)12-14-5-4-6-16(9-14)26-2/h4-6,9-11H,3,7-8,12-13H2,1-2H3
• InChIKey: MOKFURDEIJIISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404127
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0121984
• LogD (pH = 7.4): 1.0122105
• Log P: 1.0122106
• 摩尔折射率: 97.6524 cm^3
• 极化性: 36.804096 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.97
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5