2-tert-butyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 645106
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-20(2,3)19-22-11-14(17(26)23-19)18(27)24-10-6-7-13(12-24)16(25)15-8-4-5-9-21-15/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,22,23,26)
• InChIKey: BTJKFUJTWJHQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: {1-[(2-tert-butyl-4-hydroxypyrimidin-5-yl)carbonyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 10.88146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5641763
• LogD (pH = 7.4): 3.564635
• Log P: 3.5647821
• 摩尔折射率: 101.7314 cm^3
• 极化性: 38.374603 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4