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

• ChemBase编号: 725442
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H17ClN4O3/c19-12-2-1-3-13(8-12)23-7-6-22(10-15(23)24)18(26)14-9-20-16(11-4-5-11)21-17(14)25/h1-3,8-9,11H,4-7,10H2,(H,20,21,25)
• InChIKey: GDWGZKFGUDCPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-2-cyclopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-2-cyclopropyl-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): 0.70709765
• LogD (pH = 7.4): 0.6964865
• Log P: 0.7072359
• 摩尔折射率: 94.7524 cm^3
• 极化性: 36.296593 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: 0.32
• LOG S: -3.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3