1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 326011
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-7-15(2)9-18(8-14)11-23-5-6-24(12-19(23)26)20(27)13-25-17(4)10-16(3)22-21(25)28/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: MBMMCDOEOQQEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.124033
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8519939
• LogD (pH = 7.4): 0.85199404
• Log P: 0.85199404
• 摩尔折射率: 108.3975 cm^3
• 极化性: 40.464996 Å^3
• 极化表面积: 73.29 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: 1.18
• LOG S: -3.0
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4