5-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 770815
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2nc(ccn2)OC)CC1)C
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N6O4/c1-20-14(24)11(10-18-16(20)25)9-13(23)21-5-7-22(8-6-21)15-17-4-3-12(19-15)26-2/h3-4,10H,5-9H2,1-2H3,(H,18,25)
• InChIKey: CRGATIHBMACCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558023
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5884063
• LogD (pH = 7.4): -0.54195684
• Log P: -0.5410263
• 摩尔折射率: 93.0407 cm^3
• 极化性: 34.53381 Å^3
• 极化表面积: 107.97 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 4