(5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 524260
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-10-8-13(16(17,18)19)21-15(20-10)23-6-4-22(5-7-23)14(25)12-3-2-11(9-24)26-12/h2-3,8,24H,4-7,9H2,1H3
• InChIKey: AYIREHPQCFFKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.640827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3702776
• LogD (pH = 7.4): 1.3726896
• Log P: 1.3727207
• 摩尔折射率: 87.3662 cm^3
• 极化性: 31.224777 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4