1-(6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 480967
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nc(C(O)C)ccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C17H20F3N5O/c1-11-10-14(17(18,19)20)23-16(21-11)25-8-6-24(7-9-25)15-5-3-4-13(22-15)12(2)26/h3-5,10,12,26H,6-9H2,1-2H3
• InChIKey: VVZSQKNRUIHMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.157603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6685352
• LogD (pH = 7.4): 3.2150147
• Log P: 3.2295456
• 摩尔折射率: 92.7829 cm^3
• 极化性: 33.37074 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4