4,6-dimethyl-1-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 462645
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N7O2/c1-13-9-14(2)23(16(25)19-13)10-15(24)21-6-3-20(4-7-21)5-8-22-12-17-11-18-22/h9,11-12H,3-8,10H2,1-2H3
• InChIKey: ANCBQZFPVZXVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.202702
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5074544
• LogD (pH = 7.4): -1.5089056
• Log P: -1.4560089
• 摩尔折射率: 106.1879 cm^3
• 极化性: 34.990364 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.48
• LOG S: -1.76
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5