2-cyclopropyl-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 594837
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H22N4O4/c1-28-15-6-4-14(5-7-15)19(26)23-8-10-24(11-9-23)20(27)16-12-21-17(13-2-3-13)22-18(16)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,22,25)
• InChIKey: RYEQNVWGXJBYGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26874354
• LogD (pH = 7.4): 0.25813583
• Log P: 0.26888198
• 摩尔折射率: 101.8938 cm^3
• 极化性: 38.555 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.64
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4