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

• ChemBase编号: 783251
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCN(CC2)CC=C)cc1
• Canonical SMILES: C=CCN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C23H25N5O/c1-2-11-27-12-14-28(15-13-27)17-18-3-5-20(6-4-18)23-25-21(16-22(29)26-23)19-7-9-24-10-8-19/h2-10,16H,1,11-15,17H2,(H,25,26,29)
• InChIKey: HEUGZROVYOQVBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.098885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6773459
• LogD (pH = 7.4): 1.0917102
• Log P: 1.6486744
• 摩尔折射率: 117.3019 cm^3
• 极化性: 44.232277 Å^3
• 极化表面积: 60.83 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6