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

• ChemBase编号: 839664
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: n12c(nnc1CCN(c1nc(c3cnccc3)ccn1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H19N7/c1-2-5-16(6-3-1)20-26-25-19-9-12-27(13-14-28(19)20)21-23-11-8-18(24-21)17-7-4-10-22-15-17/h1-8,10-11,15H,9,12-14H2
• InChIKey: UAYKLHFSWJBFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 3-phenyl-7-[4-(3-pyridinyl)-2-pyrimidinyl]-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): 2.6590636
• LogD (pH = 7.4): 2.6842897
• Log P: 2.6846206
• 摩尔折射率: 119.5435 cm^3
• 极化性: 42.02814 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3