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

• ChemBase编号: 750338
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H22N6O/c1-2-5-19(6-3-1)22-27-26-21-11-14-28(15-16-29(21)22)17-18-7-9-20(10-8-18)30-23-24-12-4-13-25-23/h1-10,12-13H,11,14-17H2
• InChIKey: ZELPFLIDDUYTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenoxy]pyrimidine
• IUPAC传统名: 2-[4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenoxy]pyrimidine
• 别名: 3-phenyl-7-[4-(2-pyrimidinyloxy)benzyl]-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): 0.7336519
• LogD (pH = 7.4): 2.4984717
• Log P: 3.2028575
• 摩尔折射率: 127.2911 cm^3
• 极化性: 44.519073 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.78
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5