2-methyl-6-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 527043
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-4-13-9-15(20-24-13)17(23)21-7-5-12(6-8-21)14-10-16(22)19-11(2)18-14/h9-10,12H,3-8H2,1-2H3,(H,18,19,22)
• InChIKey: JYIAZIMNAUGQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4895484
• LogD (pH = 7.4): 2.4895496
• Log P: 2.4895604
• 摩尔折射率: 90.2453 cm^3
• 极化性: 33.318672 Å^3
• 极化表面积: 92.35 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: -0.69
• LOG S: -2.33
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4