N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 435602
• 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(c2cnccc2)ccn1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2cccnc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6/c1-11-9-14(17(18,19)20)26-15(24-11)5-8-23-16-22-7-4-13(25-16)12-3-2-6-21-10-12/h2-4,6-7,9-10H,5,8H2,1H3,(H,22,23,25)
• InChIKey: PIHVLXFVLKCEJL-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-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.434394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.889031
• LogD (pH = 7.4): 2.9158838
• Log P: 2.9162357
• 摩尔折射率: 91.1496 cm^3
• 极化性: 33.932583 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: 2.16
• LOG S: -4.1
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6