N2,N2-dimethyl-6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 578385
• 分子式: C13H17F3N8
• 平均质量: 342.3228896
• 单一同位素质量: 342.15282724
• SMILES: c1(nc(nc(n1)CNc1nc(ccn1)CCC(F)(F)F)N)N(C)C
• Canonical SMILES: Nc1nc(CNc2nccc(n2)CCC(F)(F)F)nc(n1)N(C)C
• InChI: InChI=1S/C13H17F3N8/c1-24(2)12-22-9(21-10(17)23-12)7-19-11-18-6-4-8(20-11)3-5-13(14,15)16/h4,6H,3,5,7H2,1-2H3,(H,18,19,20)(H2,17,21,22,23)
• InChIKey: RMOOAKSOECYLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3,5-triazine-2,4-diamine
• 别名: N,N-dimethyl-6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.487295
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.229204
• LogD (pH = 7.4): 2.2447455
• Log P: 2.244947
• 摩尔折射率: 87.0727 cm^3
• 极化性: 29.317968 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.51
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 6