5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 571082
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: n1c2n(nc1Cn1c(=O)cc(cn1)N(C)C)cccn2
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C12H13N7O/c1-17(2)9-6-11(20)19(14-7-9)8-10-15-12-13-4-3-5-18(12)16-10/h3-7H,8H2,1-2H3
• InChIKey: XBNCWNRJRLPLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3978974
• LogD (pH = 7.4): 0.3978996
• Log P: 0.39789963
• 摩尔折射率: 86.222 cm^3
• 极化性: 26.574331 Å^3
• 极化表面积: 78.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -1.71
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3