1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 745421
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(n(nc(c1)C)CC(CNc1nc(c(cn1)C(=O)C)C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H20F3N5O/c1-9(8-24-14(16(17,18)19)5-10(2)23-24)6-20-15-21-7-13(12(4)25)11(3)22-15/h5,7,9H,6,8H2,1-4H3,(H,20,21,22)
• InChIKey: URNWJGAJDZVDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethanone
• 别名: 1-[4-methyl-2-({2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amino)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.966973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.585967
• LogD (pH = 7.4): 1.5883706
• Log P: 1.5884013
• 摩尔折射率: 100.5733 cm^3
• 极化性: 31.827873 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.38
• LOG S: -4.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7