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

• ChemBase编号: 760296
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H17F3N4O/c1-22(9-12-8-13(23-21-12)10-2-3-10)14-19-7-5-11(20-14)4-6-15(16,17)18/h5,7-8,10H,2-4,6,9H2,1H3
• InChIKey: GFWRARDZBRNBTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0874524
• LogD (pH = 7.4): 3.0969007
• Log P: 3.0970225
• 摩尔折射率: 79.5751 cm^3
• 极化性: 28.499765 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6