3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 323279
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2c(nc(nc2C)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H25N5O3/c1-10(2)16-21-17(26-22-16)14-6-5-9-23(14)15(24)8-7-13-11(3)19-18(25)20-12(13)4/h10,14H,5-9H2,1-4H3,(H,19,20,25)
• InChIKey: TUVZBPJQUXCFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4542828
• LogD (pH = 7.4): 2.4542892
• Log P: 2.4542897
• 摩尔折射率: 97.0242 cm^3
• 极化性: 36.268463 Å^3
• 极化表面积: 105.24 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: -0.67
• LOG S: -2.56
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5