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

• ChemBase编号: 425569
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(CC2)CCO)cc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-15(2)20-18(21-19(14)25)17-5-3-16(4-6-17)13-23-9-7-22(8-10-23)11-12-24/h3-6,24H,7-13H2,1-2H3,(H,20,21,25)
• InChIKey: MKBVXYNCTUMMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.081894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5540313
• LogD (pH = 7.4): 0.21151967
• Log P: 0.7423224
• 摩尔折射率: 101.0815 cm^3
• 极化性: 38.158836 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5