3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 406532
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(N2CCN(C(=O)CCc3c(nc(nc3C)O)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N6O3/c1-12-14(13(2)21-18(26)20-12)4-5-16(25)23-8-10-24(11-9-23)17-19-7-6-15(22-17)27-3/h6-7H,4-5,8-11H2,1-3H3,(H,20,21,26)
• InChIKey: TZYMJPLLUAINFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-{3-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2933415
• LogD (pH = 7.4): 1.340092
• Log P: 1.3407247
• 摩尔折射率: 101.292 cm^3
• 极化性: 37.582684 Å^3
• 极化表面积: 104.57 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 5