N-[2-(1H-pyrrol-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 646940
• 分子式: C13H15F3N4
• 平均质量: 284.2802096
• 单一同位素质量: 284.12488116
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCn1cccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCn1cccc1)(F)F
• InChI: InChI=1S/C13H15F3N4/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-20-8-1-2-9-20/h1-2,4,6,8-9H,3,5,7,10H2,(H,17,18,19)
• InChIKey: HHWCAJRRJOCSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrrol-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(pyrrol-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(1H-pyrrol-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.230458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7578876
• LogD (pH = 7.4): 2.7730203
• Log P: 2.773217
• 摩尔折射率: 71.2093 cm^3
• 极化性: 25.331615 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.32
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6