5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 439188
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H24N6O3/c1-13-2-3-16(27-13)11-23-6-5-22(10-15(23)4-7-25)9-14-8-17(26)24-18(21-14)19-12-20-24/h2-3,8,12,15,25H,4-7,9-11H2,1H3,(H,19,20,21)
• InChIKey: BKEWFQVEFNENAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.420805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1291995
• LogD (pH = 7.4): -0.40087867
• Log P: 0.13894063
• 摩尔折射率: 104.3418 cm^3
• 极化性: 37.953293 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.19
• LOG S: -0.74
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6