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

• ChemBase编号: 692637
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1c2n(nc1Cn1c(=O)cc(cn1)N1CCN(CCC1)C)cccn2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C16H20N8O/c1-21-5-3-6-22(9-8-21)13-10-15(25)24(18-11-13)12-14-19-16-17-4-2-7-23(16)20-14/h2,4,7,10-11H,3,5-6,8-9,12H2,1H3
• InChIKey: UKZGZCLXFJUMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8855884
• LogD (pH = 7.4): -1.1830637
• Log P: 0.2982969
• 摩尔折射率: 107.1375 cm^3
• 极化性: 34.713726 Å^3
• 极化表面积: 82.23 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: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 3