4-tert-butyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 471327
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-19(2,3)16-11-15(21-18(25)22-16)17(24)23-9-6-13(7-10-23)26-14-5-4-8-20-12-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,21,22,25)
• InChIKey: FKQKVRGRGIJCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.558833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0432013
• LogD (pH = 7.4): 1.0851214
• Log P: 1.1117799
• 摩尔折射率: 98.0059 cm^3
• 极化性: 37.35766 Å^3
• 极化表面积: 83.89 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: 0.01
• LOG S: -3.12
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4