3-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 760478
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1c(nc(c(c1NCCc1[nH]c(=O)[nH]n1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1n[nH]c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C12H19N7O/c1-7-8(2)14-11(19(3)4)16-10(7)13-6-5-9-15-12(20)18-17-9/h5-6H2,1-4H3,(H,13,14,16)(H2,15,17,18,20)
• InChIKey: WAGMGISIGQIFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.599309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.78253484
• LogD (pH = 7.4): 0.50262773
• Log P: 0.689145
• 摩尔折射率: 78.5428 cm^3
• 极化性: 27.798952 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5