6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 634824
• 分子式: C12H12F3N5O
• 平均质量: 299.2517896
• 单一同位素质量: 299.09939469
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H12F3N5O/c13-12(14,15)3-1-8-2-4-16-11(20-8)17-6-9-5-10(21)19-7-18-9/h2,4-5,7H,1,3,6H2,(H,16,17,20)(H,18,19,21)
• InChIKey: OCXHQCWBUDHMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• 别名: 6-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.681402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8275135
• LogD (pH = 7.4): 1.8410641
• Log P: 1.8412627
• 摩尔折射率: 70.5139 cm^3
• 极化性: 24.859106 Å^3
• 极化表面积: 83.82 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: -0.32
• LOG S: -2.42
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5