1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 778628
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(N3CCN(Cc4cc5c(OC(C5)(C)C)cc4)CC3)ccnc1nnc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C20H24N6O/c1-20(2)12-16-11-15(3-4-17(16)27-20)13-24-7-9-25(10-8-24)18-5-6-21-19-23-22-14-26(18)19/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: MYDLOFYKIQNIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78043926
• LogD (pH = 7.4): 0.8502376
• Log P: 1.1951398
• 摩尔折射率: 108.1802 cm^3
• 极化性: 39.49808 Å^3
• 极化表面积: 58.79 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: 1.86
• LOG S: -2.44
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 3