1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 371616
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(N3CCN(Cc4cc5c(OCCO5)cc4)CC3)ccnc1nnc2
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C18H20N6O2/c1-2-15-16(26-10-9-25-15)11-14(1)12-22-5-7-23(8-6-22)17-3-4-19-18-21-20-13-24(17)18/h1-4,11,13H,5-10,12H2
• InChIKey: IURGGEXYUOQICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5186992
• LogD (pH = 7.4): -0.06256095
• Log P: 0.12890333
• 摩尔折射率: 100.3078 cm^3
• 极化性: 36.591736 Å^3
• 极化表面积: 68.02 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.25
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3