2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 661418
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCN(CC1)CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C20H24N4O3/c25-19-17(14-21-18(22-19)15-6-7-15)20(26)24-10-8-23(9-11-24)12-13-27-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,21,22,25)
• InChIKey: RVAWTKWREXGUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.889872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0434752
• LogD (pH = 7.4): 2.9050233
• Log P: 2.941676
• 摩尔折射率: 102.5144 cm^3
• 极化性: 38.837532 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6