1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 584273
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C
• Canonical SMILES: Cc1nc2ncnn2c(c1)N1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H20N6O2/c1-13-10-17(25-19(22-13)20-12-21-25)23-6-8-24(9-7-23)18(26)16-11-14-4-2-3-5-15(14)27-16/h2-5,10,12,16H,6-9,11H2,1H3
• InChIKey: LWQHLLJVVKMLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)piperazin-1-yl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.671893
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3840078
• LogD (pH = 7.4): 1.3840197
• Log P: 1.38402
• 摩尔折射率: 111.2166 cm^3
• 极化性: 37.359417 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.19
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2