N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 464226
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)C(n2ccnc2C(C)C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-10(2)15-21-7-8-25(15)12(4)16(26)22-6-5-14-23-11(3)9-13(24-14)17(18,19)20/h7-10,12H,5-6H2,1-4H3,(H,22,26)
• InChIKey: QWSOAVVXLADDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.478264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8361044
• LogD (pH = 7.4): 2.7258065
• Log P: 2.861536
• 摩尔折射率: 90.5292 cm^3
• 极化性: 33.731506 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7