N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase编号: 377451
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(N3CCC(C(=O)NCc4occc4)CC3)ncnc2oc(n1)C
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1nc(o2)C)NCc1ccco1
• InChI: InChI=1S/C17H19N5O3/c1-11-21-14-15(19-10-20-17(14)25-11)22-6-4-12(5-7-22)16(23)18-9-13-3-2-8-24-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,18,23)
• InChIKey: HBUAQEMFLIBIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.081169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86373925
• LogD (pH = 7.4): 0.86394364
• Log P: 0.8639471
• 摩尔折射率: 90.6271 cm^3
• 极化性: 34.17483 Å^3
• 极化表面积: 97.29 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: -0.22
• LOG S: -3.6
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4