2-{4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 751307
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2C(C(=O)N(CC2)CC)C)cc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H24N4O2/c1-4-22-9-10-23(14(3)19(22)25)12-15-5-7-16(8-6-15)18-20-13(2)11-17(24)21-18/h5-8,11,14H,4,9-10,12H2,1-3H3,(H,20,21,24)
• InChIKey: YDGHBPVACCGLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25708824
• LogD (pH = 7.4): 1.2931162
• Log P: 1.3610001
• 摩尔折射率: 99.3557 cm^3
• 极化性: 37.221996 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: 2.47
• LOG S: -3.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4