2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 639516
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H22FN5O2/c1-11-10-14(24)22-17(21-11)20-9-8-19-16(25)15(23(2)3)12-4-6-13(18)7-5-12/h4-7,10,15H,8-9H2,1-3H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: PYQBXVCJMKYORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.105496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8595298
• LogD (pH = 7.4): 0.52925414
• Log P: 0.6867119
• 摩尔折射率: 94.1391 cm^3
• 极化性: 35.123447 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.27
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7