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

• ChemBase编号: 348566
• 分子式: C14H17F3N6
• 平均质量: 326.3201896
• 单一同位素质量: 326.14667923
• SMILES: C(c1nc(nc(c1)C)CNc1nc(nc(c1)CCN)C)(F)(F)F
• Canonical SMILES: NCCc1cc(NCc2nc(C)cc(n2)C(F)(F)F)nc(n1)C
• InChI: InChI=1S/C14H17F3N6/c1-8-5-11(14(15,16)17)23-13(20-8)7-19-12-6-10(3-4-18)21-9(2)22-12/h5-6H,3-4,7,18H2,1-2H3,(H,19,21,22)
• InChIKey: SRGBVLFWWZYUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.036242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4162395
• LogD (pH = 7.4): -0.18426634
• Log P: 1.9565835
• 摩尔折射率: 81.4854 cm^3
• 极化性: 29.143267 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 0.93
• LOG S: -1.37
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5