5-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 577125
• 分子式: C14H17FN6OS
• 平均质量: 336.3877832
• 单一同位素质量: 336.11685841
• SMILES: c12nc(cn1CCS2)CNc1nc(c(cn1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H17FN6OS/c15-11-8-17-13(19-12(11)20-1-4-22-5-2-20)16-7-10-9-21-3-6-23-14(21)18-10/h8-9H,1-7H2,(H,16,17,19)
• InChIKey: SQZLGVMYNNEYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.299487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4328985
• LogD (pH = 7.4): 1.6176345
• Log P: 1.6204103
• 摩尔折射率: 89.3034 cm^3
• 极化性: 32.114853 Å^3
• 极化表面积: 68.1 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: 1.17
• LOG S: -2.66
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4