N-(furan-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 404057
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cocc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cocc1)(F)F
• InChI: InChI=1S/C12H12F3N3O/c13-12(14,15)4-1-10-2-5-16-11(18-10)17-7-9-3-6-19-8-9/h2-3,5-6,8H,1,4,7H2,(H,16,17,18)
• InChIKey: HIGUVCSSGLVUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(3-furylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.68254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5184245
• LogD (pH = 7.4): 2.5324721
• Log P: 2.5326545
• 摩尔折射率: 64.5908 cm^3
• 极化性: 22.835617 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.05
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5