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

• ChemBase编号: 744955
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1cccnc1)c1ccc(cc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H23N5O2/c1-16(28)27-11-9-26(10-12-27)15-17-4-6-18(7-5-17)22-24-20(13-21(29)25-22)19-3-2-8-23-14-19/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,29)
• InChIKey: FIIUPBLPMKCAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97869587
• LogD (pH = 7.4): 0.31196466
• Log P: 0.44073328
• 摩尔折射率: 112.4104 cm^3
• 极化性: 42.299145 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.78
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4