N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 512715
• 分子式: C17H15F3N6
• 平均质量: 360.3364096
• 单一同位素质量: 360.13102917
• SMILES: C(c1nc(nc(c1)C)CCNc1nc(c2ccncc2)ccn1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2ccncc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6/c1-11-10-14(17(18,19)20)26-15(24-11)5-9-23-16-22-8-4-13(25-16)12-2-6-21-7-3-12/h2-4,6-8,10H,5,9H2,1H3,(H,22,23,25)
• InChIKey: OCFPVAJDJDCKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.4659195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8928425
• LogD (pH = 7.4): 2.9159346
• Log P: 2.9162357
• 摩尔折射率: 91.1496 cm^3
• 极化性: 33.930542 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.1
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6