N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 409712
• 分子式: C13H17F3N4O
• 平均质量: 302.2954896
• 单一同位素质量: 302.13544584
• SMILES: N1=C(CC(O1)CNc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCC1=NOC(C1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N4O/c1-2-9-7-11(21-20-9)8-18-12-17-6-4-10(19-12)3-5-13(14,15)16/h4,6,11H,2-3,5,7-8H2,1H3,(H,17,18,19)
• InChIKey: LNSXLVFBQJPUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.646832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.667996
• LogD (pH = 7.4): 2.6885104
• Log P: 2.6887758
• 摩尔折射率: 72.432 cm^3
• 极化性: 26.266733 Å^3
• 极化表面积: 59.4 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.6
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 6