3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 761777
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H22N6O3/c1-11-9-12(2)19-15(18-11)21-7-5-20(6-8-21)14(24)10-22-13(23)3-4-17-16(22)25/h9H,3-8,10H2,1-2H3,(H,17,25)
• InChIKey: HYOWDJQZEVWHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.122746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2263575
• LogD (pH = 7.4): -1.1164863
• Log P: -1.1148831
• 摩尔折射率: 90.6843 cm^3
• 极化性: 33.906487 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3