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

• ChemBase编号: 545283
• 分子式: C14H17FN6S
• 平均质量: 320.3883832
• 单一同位素质量: 320.12194379
• SMILES: c12nc(cn1CCS2)CNc1nc(c(cn1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H17FN6S/c15-11-8-17-13(19-12(11)20-3-1-2-4-20)16-7-10-9-21-5-6-22-14(21)18-10/h8-9H,1-7H2,(H,16,17,19)
• InChIKey: REIFZTBPKNCMKK-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-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.303167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0456927
• LogD (pH = 7.4): 2.2417204
• Log P: 2.2447083
• 摩尔折射率: 87.7699 cm^3
• 极化性: 31.374725 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.38
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4