2-cyclopropyl-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 560130
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: n1c(c(C(=O)NCCc2cc(C(F)(F)F)ccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)12-3-1-2-10(8-12)6-7-21-15(24)13-9-22-14(11-4-5-11)23-16(13)25/h1-3,8-9,11H,4-7H2,(H,21,24)(H,22,23,25)
• InChIKey: XPZGQHORYIXWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.898713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1585646
• LogD (pH = 7.4): 4.1584344
• Log P: 4.1585684
• 摩尔折射率: 86.3567 cm^3
• 极化性: 31.16176 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6