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

• ChemBase编号: 555788
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-11-4-2-3-5-13(11)23-14(24)10-21-15-20-9-7-12(22-15)6-8-16(17,18)19/h2-5,7,9H,6,8,10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: OSHQRMVMRGEEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.080767
• LogD (pH = 7.4): 3.093476
• Log P: 3.0936425
• 摩尔折射率: 86.8679 cm^3
• 极化性: 30.662718 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: 2.72
• LOG S: -3.99
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6