3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 865407
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(Cn2nccc2)OCCC1)C)O
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H25N5O3/c1-13-16(14(2)21-18(25)20-13)5-6-17(24)22-8-4-10-26-15(11-22)12-23-9-3-7-19-23/h3,7,9,15H,4-6,8,10-12H2,1-2H3,(H,20,21,25)
• InChIKey: JBORVKJBTNPHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propyl}pyrimidin-2-ol

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): 0.5410943
• LogD (pH = 7.4): 0.54122806
• Log P: 0.54123026
• 摩尔折射率: 107.9589 cm^3
• 极化性: 36.875748 Å^3
• 极化表面积: 93.37 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: 1
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5