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

• ChemBase编号: 401146
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H20N4O3/c1-12-2-6-14(7-3-12)23-9-8-22(11-16(23)24)19(26)15-10-20-17(13-4-5-13)21-18(15)25/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,20,21,25)
• InChIKey: FOWJZZLAEUCDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6164741
• LogD (pH = 7.4): 0.60586315
• Log P: 0.6166126
• 摩尔折射率: 94.9888 cm^3
• 极化性: 36.138382 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.13
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3