2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 560019
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: n1c(c(cnc1NCC(=O)Nc1c(cc(cc1)C)F)F)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H19F2N5O2/c1-11-2-3-14(12(18)8-11)22-15(25)10-21-17-20-9-13(19)16(23-17)24-4-6-26-7-5-24/h2-3,8-9H,4-7,10H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: NABCORHFBZIZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.672393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2573624
• LogD (pH = 7.4): 2.3943028
• Log P: 2.396411
• 摩尔折射率: 96.5146 cm^3
• 极化性: 33.88249 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.81
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5