N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 358657
• 分子式: C17H14F3N5
• 平均质量: 345.3217696
• 单一同位素质量: 345.12013013
• SMILES: C(c1nc(ncc1)NCCc1nc(c2ccccc2)ccn1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCCc1nccc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H14F3N5/c18-17(19,20)14-7-10-22-16(25-14)23-11-8-15-21-9-6-13(24-15)12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,22,23,25)
• InChIKey: LXEZOKSUZDVZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.139844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9477513
• LogD (pH = 7.4): 3.949256
• Log P: 3.949275
• 摩尔折射率: 88.715 cm^3
• 极化性: 33.02386 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.54
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6