2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 769326
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1c(c(cnc1NC(C(=O)Nc1cc(ccc1C)F)C)C)N(C)C
• Canonical SMILES: O=C(C(Nc1ncc(c(n1)N(C)C)C)C)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H22FN5O/c1-10-6-7-13(18)8-14(10)21-16(24)12(3)20-17-19-9-11(2)15(22-17)23(4)5/h6-9,12H,1-5H3,(H,21,24)(H,19,20,22)
• InChIKey: BYYUAZWWXAWNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.744431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4369285
• LogD (pH = 7.4): 3.4536464
• Log P: 3.5543952
• 摩尔折射率: 96.7588 cm^3
• 极化性: 34.028763 Å^3
• 极化表面积: 70.15 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: 3.21
• LOG S: -4.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5