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

• ChemBase编号: 494821
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13-17(19(26)22-14(2)21-13)11-18(25)24-8-6-23(7-9-24)12-15-4-3-5-16(20)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: OAHFHMNUUIWVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• 极化性: 39.118523 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.217588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25774008
• LogD (pH = 7.4): 0.9970665
• Log P: 1.028913
• 摩尔折射率: 102.8754 cm^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.57