3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 376864
• 分子式: C9H12FN7O
• 平均质量: 253.2362832
• 单一同位素质量: 253.10873626
• SMILES: n1c(c(cnc1NCc1[nH]c(=O)[nH]n1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2n[nH]c(=O)[nH]2)ncc1F)C
• InChI: InChI=1S/C9H12FN7O/c1-17(2)7-5(10)3-11-8(14-7)12-4-6-13-9(18)16-15-6/h3H,4H2,1-2H3,(H,11,12,14)(H2,13,15,16,18)
• InChIKey: GIFSTDTZEVETKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.173827
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.15086018
• LogD (pH = 7.4): 0.12537968
• Log P: 0.18797353
• 摩尔折射率: 64.4271 cm^3
• 极化性: 22.270008 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.16
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4