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

• ChemBase编号: 533276
• 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(CN2C(C(=O)N(CC2)C)C)cc1
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-15-22(29)26(2)10-11-27(15)14-16-5-7-17(8-6-16)21-24-19(12-20(28)25-21)18-4-3-9-23-13-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25,28)
• InChIKey: PLGQHVIUXPLZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2348942
• LogD (pH = 7.4): 0.81226623
• Log P: 0.8823515
• 摩尔折射率: 112.3142 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: 1.99
• LOG S: -3.74
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4