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

• ChemBase编号: 443978
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-4-18-21-11-17(12-22-18)20(26)24-9-8-23(19(25)15(24)3)13-16-7-5-6-14(2)10-16/h5-7,10-12,15H,4,8-9,13H2,1-3H3
• InChIKey: WVIPCCWFIYFRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.578844
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2325854
• LogD (pH = 7.4): 2.2325974
• Log P: 2.2325974
• 摩尔折射率: 100.7243 cm^3
• 极化性: 37.871452 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4