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

• ChemBase编号: 756053
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CNC(=O)C(n2ccnc2C(C)C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-9(2)14-20-5-6-24(14)11(4)15(25)21-8-13-22-10(3)7-12(23-13)16(17,18)19/h5-7,9,11H,8H2,1-4H3,(H,21,25)
• InChIKey: BFUOBWWHGJGFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.081037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6453335
• LogD (pH = 7.4): 2.5349233
• Log P: 2.6707556
• 摩尔折射率: 85.8298 cm^3
• 极化性: 31.917185 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6