N-methyl-4-(pyridin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 702395
• 分子式: C18H15F3N4
• 平均质量: 344.3337096
• 单一同位素质量: 344.12488116
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4/c1-25(12-13-4-2-6-15(10-13)18(19,20)21)17-23-9-7-16(24-17)14-5-3-8-22-11-14/h2-11H,12H2,1H3
• InChIKey: MLGOODLVXCXDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyridin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyridin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: N-methyl-4-(3-pyridinyl)-N-[3-(trifluoromethyl)benzyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2293253
• LogD (pH = 7.4): 4.253967
• Log P: 4.25429
• 摩尔折射率: 90.2905 cm^3
• 极化性: 33.94307 Å^3
• 极化表面积: 41.91 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: 4.03
• LOG S: -5.06
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5