5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 757814
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C15H18N6O3/c1-10-17-9-11(13(22)18-10)14(23)20-5-7-21(8-6-20)15-16-4-3-12(19-15)24-2/h3-4,9H,5-8H2,1-2H3,(H,17,18,22)
• InChIKey: MVVORPHXCMZLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.010813
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39862484
• LogD (pH = 7.4): -0.36106288
• Log P: -0.35112962
• 摩尔折射率: 86.9752 cm^3
• 极化性: 32.164528 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.75
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3