N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 372448
• 分子式: C16H16F3N5
• 平均质量: 335.3269496
• 单一同位素质量: 335.1357802
• SMILES: n12c(nc(c1)CNc1nc(ccn1)CCC(F)(F)F)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3N5/c1-11-2-3-14-22-13(10-24(14)9-11)8-21-15-20-7-5-12(23-15)4-6-16(17,18)19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,20,21,23)
• InChIKey: WNMJOSKACHMZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.034594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0219166
• LogD (pH = 7.4): 2.7461731
• Log P: 2.7736058
• 摩尔折射率: 86.4748 cm^3
• 极化性: 30.55302 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5