1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 721600
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(nc1N1CCN(Cc3ncccc3)CCC1)C)oc(n2)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N6O/c1-13-20-17(16-18(21-13)25-14(2)22-16)24-9-5-8-23(10-11-24)12-15-6-3-4-7-19-15/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: OCAFCUSBVHGXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 2,5-dimethyl-7-[4-(pyridin-2-ylmethyl)-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): 0.114203
• LogD (pH = 7.4): 1.6947138
• Log P: 1.9795386
• 摩尔折射率: 95.9962 cm^3
• 极化性: 36.589638 Å^3
• 极化表面积: 71.18 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: -0.51
• LOG S: -1.23
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3