4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine

• ChemBase编号: 555690
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n12c(nnc1CCN(c1ncncc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)c1ccncn1
• InChI: InChI=1S/C16H16N6/c1-2-4-13(5-3-1)16-20-19-15-7-9-21(10-11-22(15)16)14-6-8-17-12-18-14/h1-6,8,12H,7,9-11H2
• InChIKey: SPHSTRHTTVOTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• IUPAC传统名: 4-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• 别名: 3-phenyl-7-pyrimidin-4-yl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5971655
• LogD (pH = 7.4): 1.7818923
• Log P: 1.7848889
• 摩尔折射率: 97.3037 cm^3
• 极化性: 31.947231 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.84
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2