N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 599802
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: c1(cc(no1)CNc1nc(ccn1)CCC(F)(F)F)c1occc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1noc(c1)c1ccco1)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c16-15(17,18)5-3-10-4-6-19-14(21-10)20-9-11-8-13(24-22-11)12-2-1-7-23-12/h1-2,4,6-8H,3,5,9H2,(H,19,20,21)
• InChIKey: DABPFIRSDOLXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.998585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4521766
• LogD (pH = 7.4): 2.4657235
• Log P: 2.4658995
• 摩尔折射率: 80.4018 cm^3
• 极化性: 29.726227 Å^3
• 极化表面积: 76.98 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: 2.11
• LOG S: -3.47
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6