4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 451849
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(N3CC(CN4CCCC4)(O)COCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-2-13-20-14-15(18-12-19-16(14)25-13)22-7-8-24-11-17(23,10-22)9-21-5-3-4-6-21/h12,23H,2-11H2,1H3
• InChIKey: JUEWICAUJQPFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266918
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4887183
• LogD (pH = 7.4): -0.98305655
• Log P: 0.78929436
• 摩尔折射率: 93.6364 cm^3
• 极化性: 35.963707 Å^3
• 极化表面积: 87.75 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.57
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 4