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

• ChemBase编号: 607355
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCN(CC2)CCO)cc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H25N5O2/c28-14-13-26-9-11-27(12-10-26)16-17-1-3-19(4-2-17)22-24-20(15-21(29)25-22)18-5-7-23-8-6-18/h1-8,15,28H,9-14,16H2,(H,24,25,29)
• InChIKey: WYMKSWIHMLSUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0736647
• LogD (pH = 7.4): -0.30516803
• Log P: 0.23087226
• 摩尔折射率: 114.4315 cm^3
• 极化性: 43.236103 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.14
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6