5-(dimethylamino)-2-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 767451
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N(C)C)c(ccc2)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C16H17N5O2/c1-11-5-4-6-20-14(22)7-12(18-16(11)20)10-21-15(23)8-13(9-17-21)19(2)3/h4-9H,10H2,1-3H3
• InChIKey: KFZQFPBEVHILLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridazin-3-one
• 别名: 2-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20968127
• LogD (pH = 7.4): 0.20968297
• Log P: 0.20968299
• 摩尔折射率: 90.9395 cm^3
• 极化性: 32.078606 Å^3
• 极化表面积: 68.58 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3