4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 742688
• 分子式: C18H18F3N5
• 平均质量: 361.3642296
• 单一同位素质量: 361.15143026
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2c(C(F)(F)F)cccc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C18H18F3N5/c1-12-14(11-26(3)24-12)16-8-9-22-17(23-16)25(2)10-13-6-4-5-7-15(13)18(19,20)21/h4-9,11H,10H2,1-3H3
• InChIKey: ANQRGXFFIYQABI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0295014
• LogD (pH = 7.4): 4.0311713
• Log P: 4.031193
• 摩尔折射率: 105.9423 cm^3
• 极化性: 35.209457 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4