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

• ChemBase编号: 790534
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c([nH]c(=O)cc1c1ncccc1)c1ccc(CN2CC(=O)N(CC2)C)cc1
• Canonical SMILES: O=C1CN(CCN1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-25-10-11-26(14-20(25)28)13-15-5-7-16(8-6-15)21-23-18(12-19(27)24-21)17-4-2-3-9-22-17/h2-9,12H,10-11,13-14H2,1H3,(H,23,24,27)
• InChIKey: GIFRSQNYAMOCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.031468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15340549
• LogD (pH = 7.4): 0.65831625
• Log P: 0.69943756
• 摩尔折射率: 107.4483 cm^3
• 极化性: 40.462112 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: 1.86
• LOG S: -3.52
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4