2-cyclopropyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 749198
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H22N4O3/c1-13-2-4-14(5-3-13)11-23-8-9-24(12-17(23)25)20(27)16-10-21-18(15-6-7-15)22-19(16)26/h2-5,10,15H,6-9,11-12H2,1H3,(H,21,22,26)
• InChIKey: MTULBVBRNSAPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68298864
• LogD (pH = 7.4): 0.6723779
• Log P: 0.6831273
• 摩尔折射率: 99.8238 cm^3
• 极化性: 37.983173 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4