N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 342873
• 分子式: C14H20FN5O2
• 平均质量: 309.3393032
• 单一同位素质量: 309.16010313
• SMILES: n1c(c(cnc1NCC1ON=C(C1)CC)F)N1CCOCC1
• Canonical SMILES: CCC1=NOC(C1)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H20FN5O2/c1-2-10-7-11(22-19-10)8-16-14-17-9-12(15)13(18-14)20-3-5-21-6-4-20/h9,11H,2-8H2,1H3,(H,16,17,18)
• InChIKey: DLGINYMFUJJPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6903574
• LogD (pH = 7.4): 1.8464139
• Log P: 1.8488425
• 摩尔折射率: 81.8623 cm^3
• 极化性: 29.675442 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.05
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5