N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 429473
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: n1c(onc1CNc1nc(ccn1)CCC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1noc(n1)C1CCCC1)(F)F
• InChI: InChI=1S/C15H18F3N5O/c16-15(17,18)7-5-11-6-8-19-14(21-11)20-9-12-22-13(24-23-12)10-3-1-2-4-10/h6,8,10H,1-5,7,9H2,(H,19,20,21)
• InChIKey: RXSRWOZOCPYRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.427378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3165398
• LogD (pH = 7.4): 3.3295157
• Log P: 3.3296843
• 摩尔折射率: 83.2461 cm^3
• 极化性: 29.520636 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6