N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 402375
• 分子式: C16H16F4N4O
• 平均质量: 356.3180528
• 单一同位素质量: 356.12602403
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F4N4O/c1-10-2-3-13(12(17)8-10)24-14(25)9-22-15-21-7-5-11(23-15)4-6-16(18,19)20/h2-3,5,7-8H,4,6,9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: PHFPAALWOMXDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• 别名: N~1~-(2-fluoro-4-methylphenyl)-N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.657267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2234685
• LogD (pH = 7.4): 3.2361567
• Log P: 3.2363443
• 摩尔折射率: 87.0843 cm^3
• 极化性: 30.484686 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.96
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6