4,5-dimethyl-6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 509379
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: n12c(nnc1CCN(c1nc(nc(c1C)C)C(F)(F)F)CC2)C1OCCC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCc2n(CC1)c(nn2)C1CCCO1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c1-10-11(2)21-16(17(18,19)20)22-14(10)25-6-5-13-23-24-15(26(13)8-7-25)12-4-3-9-27-12/h12H,3-9H2,1-2H3
• InChIKey: IBSQITKKWCYASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-(tetrahydrofuran-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5840428
• LogD (pH = 7.4): 2.5844214
• Log P: 2.5844262
• 摩尔折射率: 95.6498 cm^3
• 极化性: 33.805485 Å^3
• 极化表面积: 68.96 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: -0.06
• LOG S: -3.25
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2