2-methyl-6-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 458001
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)26-17-8-6-15(7-9-17)20(25)23-10-4-5-16(12-23)18-11-19(24)22-14(3)21-18/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H,21,22,24)
• InChIKey: GDWXDRHSOBKNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-[1-(4-isopropoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4-isopropoxybenzoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2793896
• LogD (pH = 7.4): 3.27939
• Log P: 3.279401
• 摩尔折射率: 100.3772 cm^3
• 极化性: 38.021694 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4