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

• ChemBase编号: 608064
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(cc(=O)[nH]1)C1OCCC1)c1c(CN2CC(=O)NCC2)cccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C19H22N4O3/c24-17-10-15(16-6-3-9-26-16)21-19(22-17)14-5-2-1-4-13(14)11-23-8-7-20-18(25)12-23/h1-2,4-5,10,16H,3,6-9,11-12H2,(H,20,25)(H,21,22,24)
• InChIKey: OUXSGXNZFUDSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.040392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40858594
• LogD (pH = 7.4): 0.2444619
• Log P: 0.27353287
• 摩尔折射率: 98.7226 cm^3
• 极化性: 37.203007 Å^3
• 极化表面积: 83.03 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: 2
• Log P: -0.16
• LOG S: -2.96
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4