2-cyclopropyl-4-hydroxy-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 352816
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: n1c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H13F3N4O2/c16-15(17,18)11(9-2-1-5-19-6-9)21-13(23)10-7-20-12(8-3-4-8)22-14(10)24/h1-2,5-8,11H,3-4H2,(H,21,23)(H,20,22,24)
• InChIKey: MLSVCKCYQGJWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.882593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7185662
• LogD (pH = 7.4): 2.7791078
• Log P: 2.7800987
• 摩尔折射率: 78.5914 cm^3
• 极化性: 28.557444 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.78
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5