4-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 397492
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCN(C(C1)c1ccccc1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)11-16-12-17(22-20(26)21-16)19(25)24-10-9-23(3)18(13-24)15-7-5-4-6-8-15/h4-8,12,14,18H,9-11,13H2,1-3H3,(H,21,22,26)
• InChIKey: NUEARRGULJPIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.628841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7761039
• LogD (pH = 7.4): 2.1459367
• Log P: 2.297215
• 摩尔折射率: 102.7914 cm^3
• 极化性: 39.07841 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4