2-[(propan-2-yl)amino]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 597823
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C15H16F3N5O/c1-9(2)22-14-20-7-11(8-21-14)13(24)23-12(15(16,17)18)10-4-3-5-19-6-10/h3-9,12H,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: NIMLWUWGUUJSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.58872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.509528
• LogD (pH = 7.4): 1.5698228
• Log P: 1.570663
• 摩尔折射率: 83.5806 cm^3
• 极化性: 29.796083 Å^3

Provided by Chembridge

• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.74