7-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 408800
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12c(nc(nc1N1CCc3n(c(nn3)c3ccccc3)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCc3n(CC2)c(nn3)c2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H19N7O/c1-12-20-18(16-19(21-12)27-13(2)22-16)25-9-8-15-23-24-17(26(15)11-10-25)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
• InChIKey: GMQYRZSQJHXDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3861148
• LogD (pH = 7.4): 2.3867536
• Log P: 2.3867617
• 摩尔折射率: 112.9865 cm^3
• 极化性: 38.327236 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -4.9
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 2