N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4,4,4-trifluorobutanamide

• ChemBase编号: 595832
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(nc(c(cn1)C(NC(=O)CCC(F)(F)F)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-13(23-16(26)8-9-18(19,20)21)15-12-22-17(24-14(15)2)25-10-6-4-3-5-7-11-25/h12-13H,3-11H2,1-2H3,(H,23,26)
• InChIKey: HUIGSMGOSGYHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4,4,4-trifluorobutanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4,4,4-trifluorobutanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.804311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.395194
• LogD (pH = 7.4): 3.4037828
• Log P: 3.4038951
• 摩尔折射率: 95.3796 cm^3
• 极化性: 35.133667 Å^3
• 极化表面积: 58.12 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: 2.94
• LOG S: -5.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5