5-fluoro-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 687651
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: n1c(c(cnc1NCc1nc2c(o1)ccc(c2)OC)F)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H18FN5O3/c1-24-11-2-3-14-13(8-11)21-15(26-14)10-20-17-19-9-12(18)16(22-17)23-4-6-25-7-5-23/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,22)
• InChIKey: ORAIWJLIKFIRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.558857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.673653
• LogD (pH = 7.4): 1.812471
• Log P: 1.8145903
• 摩尔折射率: 93.963 cm^3
• 极化性: 35.325546 Å^3
• 极化表面积: 85.54 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 85.54 Å^2
• 可自由旋转的化学键: 5