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

• ChemBase编号: 595091
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H16F3N5O/c1-25(16-22-9-5-13(23-16)2-6-17(18,19)20)11-14-10-15(24-26-14)12-3-7-21-8-4-12/h3-5,7-10H,2,6,11H2,1H3
• InChIKey: XDTKTGHLPQFPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1133685
• LogD (pH = 7.4): 3.1274433
• Log P: 3.1276245
• 摩尔折射率: 90.239 cm^3
• 极化性: 33.677135 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6