N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 845490
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: n1(c2c(CNc3nc(ccn3)CCC(F)(F)F)cccc2)cncc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccccc1n1cncc1)(F)F
• InChI: InChI=1S/C17H16F3N5/c18-17(19,20)7-5-14-6-8-22-16(24-14)23-11-13-3-1-2-4-15(13)25-10-9-21-12-25/h1-4,6,8-10,12H,5,7,11H2,(H,22,23,24)
• InChIKey: WFXHTUDUOMWHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.6900425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.666526
• LogD (pH = 7.4): 3.1230178
• Log P: 3.1555734
• 摩尔折射率: 100.0258 cm^3
• 极化性: 32.834236 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6