2-[(propan-2-yl)amino]-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 519278
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: C(Oc1c(CCNC(=O)c2cnc(nc2)NC(C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O2/c1-11(2)24-16-22-9-13(10-23-16)15(25)21-8-7-12-5-3-4-6-14(12)26-17(18,19)20/h3-6,9-11H,7-8H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: HMEUAEZVCPQPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(propan-2-yl)amino]-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4931612
• LogD (pH = 7.4): 3.4932437
• Log P: 3.493245
• 摩尔折射率: 88.4425 cm^3
• 极化性: 33.181343 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8