1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 732885
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(N3CCN(c4c(cncc4)C)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H20N6O/c1-12-10-18-5-4-14(12)22-6-3-7-23(9-8-22)16-15-17(20-11-19-16)24-13(2)21-15/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: VWUFSFPKEJZCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 2-methyl-7-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-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): 0.69866204
• LogD (pH = 7.4): 0.75906086
• Log P: 1.6833317
• 摩尔折射率: 92.8211 cm^3
• 极化性: 34.36948 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.32
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 2