4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 435711
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(N3CC(Cn4nccc4)OCCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H18N6O2/c1-11-19-13-14(16-10-17-15(13)23-11)20-5-3-7-22-12(8-20)9-21-6-2-4-18-21/h2,4,6,10,12H,3,5,7-9H2,1H3
• InChIKey: KSSUTMYAKDSYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methyl-7-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71986157
• LogD (pH = 7.4): 0.72018635
• Log P: 0.7201905
• 摩尔折射率: 95.1253 cm^3
• 极化性: 31.671938 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.94
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 3