5-(dimethylamino)-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 571811
• 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)cccc2C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)cccc2C)C
• InChI: InChI=1S/C16H17N5O2/c1-11-5-4-6-14-18-12(7-16(23)21(11)14)10-20-15(22)8-13(9-17-20)19(2)3/h4-9H,10H2,1-3H3
• InChIKey: WONMCFOIQNKIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridazin-3-one
• 别名: 2-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]methyl}-6-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): 0.016203118
• LogD (pH = 7.4): 0.016205184
• Log P: 0.016205212
• 摩尔折射率: 92.4015 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