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

• ChemBase编号: 708020
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15(2)19-24-23-18-8-11-25(12-13-26(18)19)14-16-4-6-17(7-5-16)27-20-21-9-3-10-22-20/h3-7,9-10,15H,8,11-14H2,1-2H3
• InChIKey: NBLCJSHXDRWUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(propan-2-yl)-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-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenoxy]pyrimidine
• 别名: 3-isopropyl-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): 0.11352394
• LogD (pH = 7.4): 1.8743484
• Log P: 2.544674
• 摩尔折射率: 105.8316 cm^3
• 极化性: 39.6916 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: 1.43
• LOG S: -3.11
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4