2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 756492
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2ncccc2O)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H16F3N5O2/c1-10-9-12(16(17,18)19)22-15(21-10)24-7-5-23(6-8-24)14(26)13-11(25)3-2-4-20-13/h2-4,9,25H,5-8H2,1H3
• InChIKey: JYYAJKITOOLMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-3-ol
• 别名: 2-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.521269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6678853
• LogD (pH = 7.4): 2.4369802
• Log P: 2.6744351
• 摩尔折射率: 87.7339 cm^3
• 极化性: 31.530611 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3