6-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 325495
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4c(CO)cccc4)CC3)c[nH]c1ncn2
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H20N6O3/c25-11-14-4-2-1-3-13(14)10-22-5-7-23(8-6-22)16(26)15-9-19-18-20-12-21-24(18)17(15)27/h1-4,9,12,25H,5-8,10-11H2,(H,19,20,21)
• InChIKey: HEXBUFMMPMNJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.944119
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2331382
• LogD (pH = 7.4): -0.044484813
• Log P: 0.045901433
• 摩尔折射率: 101.3895 cm^3
• 极化性: 37.15771 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.36
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 4