3-fluoro-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}benzamide

• ChemBase编号: 379911
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19FN4O2/c1-12-2-3-13(8-15(12)18)17(23)19-10-14-9-16(21-11-20-14)22-4-6-24-7-5-22/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,23)
• InChIKey: AFDHLOJXFDXQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}benzamide
• 别名: 3-fluoro-4-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.435817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.045156
• LogD (pH = 7.4): 2.0697975
• Log P: 2.070121
• 摩尔折射率: 89.862 cm^3
• 极化性: 32.75648 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.55
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4