N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 468197
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cnc(nc1)NC)C)C(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H19F3N6O/c1-9(8-24-12(15(16,17)18)4-10(2)23-24)5-20-13(25)11-6-21-14(19-3)22-7-11/h4,6-7,9H,5,8H2,1-3H3,(H,20,25)(H,19,21,22)
• InChIKey: ACEAQIMNQOALSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.727261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9732504
• LogD (pH = 7.4): 0.97369415
• Log P: 0.9737
• 摩尔折射率: 99.5541 cm^3
• 极化性: 31.15356 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7