2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 416639
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H21FN4O/c1-11-6-7-15(14(19)8-11)22-17(24)10-20-18-21-12(2)9-16(23-18)13-4-3-5-13/h6-9,13H,3-5,10H2,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: NZSCTASVXZEDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: N~2~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N~1~-(2-fluoro-4-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.665246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1836638
• LogD (pH = 7.4): 3.2557862
• Log P: 3.2568133
• 摩尔折射率: 93.6648 cm^3
• 极化性: 33.91739 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5