2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 339862
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N1CCCCC1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H21N5O2/c1-14-5-8-23-17(9-14)21-15(10-18(23)25)13-24-19(26)11-16(12-20-24)22-6-3-2-4-7-22/h5,8-12H,2-4,6-7,13H2,1H3
• InChIKey: WFICEEXSDLFVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 8-methyl-2-[(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)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): 0.90785795
• LogD (pH = 7.4): 0.90785986
• Log P: 0.9078599
• 摩尔折射率: 103.0064 cm^3
• 极化性: 36.866478 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: 1.5
• LOG S: -3.04
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3