2-(ethylamino)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 451263
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H21FN4O/c1-4-19-16-20-10-13(11-21-16)15(23)22-17(2,3)9-12-5-7-14(18)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: URASNNKHJWSKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.932517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4853225
• LogD (pH = 7.4): 2.4854107
• Log P: 2.485412
• 摩尔折射率: 90.2268 cm^3
• 极化性: 32.83098 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.34
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6