5-fluoro-4-(morpholin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 715285
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1c(c(cnc1NCCc1sccc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCCc1cccs1
• InChI: InChI=1S/C14H17FN4OS/c15-12-10-17-14(16-4-3-11-2-1-9-21-11)18-13(12)19-5-7-20-8-6-19/h1-2,9-10H,3-8H2,(H,16,17,18)
• InChIKey: HFUYXZJEJYUPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(morpholin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-4-(morpholin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-fluoro-4-morpholin-4-yl-N-[2-(2-thienyl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.158096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.590304
• LogD (pH = 7.4): 2.7514822
• Log P: 2.754018
• 摩尔折射率: 83.263 cm^3
• 极化性: 29.751434 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.0
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5