5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 852692
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H18N6O3S/c1-11-19-14(21-26-11)10-22-4-6-23(7-5-22)17(25)12-9-18-15(20-16(12)24)13-3-2-8-27-13/h2-3,8-9H,4-7,10H2,1H3,(H,18,20,24)
• InChIKey: YXQBIKCZIJKQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.665891
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3295114
• LogD (pH = 7.4): 2.3400464
• Log P: 2.3404157
• 摩尔折射率: 111.4197 cm^3
• 极化性: 37.514282 Å^3
• 极化表面积: 108.48 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: 8
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.4
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4