N-{2-[1-(2-{2-methyl-7-oxo-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-6-yl}acetyl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 649668
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12c(ncn(c1=O)CC(=O)N1CCC(CC1)CCNC(=O)C)oc(n2)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)Cn1cnc2c(c1=O)nc(o2)C
• InChI: InChI=1S/C17H23N5O4/c1-11(23)18-6-3-13-4-7-21(8-5-13)14(24)9-22-10-19-16-15(17(22)25)20-12(2)26-16/h10,13H,3-9H2,1-2H3,(H,18,23)
• InChIKey: BDTAHHYVBMPCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2-{2-methyl-7-oxo-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-6-yl}acetyl)piperidin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(2-{2-methyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidin-6-yl}acetyl)piperidin-4-yl]ethyl}acetamide
• 别名: N-(2-{1-[2-(2-methyl-7-oxo[1,3]oxazolo[5,4-d]pyrimidin-6(7H)-yl)acetyl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.715232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5358518
• LogD (pH = 7.4): -1.5358518
• Log P: -1.5358518
• 摩尔折射率: 93.8493 cm^3
• 极化性: 34.843662 Å^3
• 极化表面积: 108.11 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: -1.7
• LOG S: -1.7
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 5