5-(morpholin-4-yl)-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 639270
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1ncccn1
• Canonical SMILES: O=c1cc(cnn1Cc1ncccn1)N1CCOCC1
• InChI: InChI=1S/C13H15N5O2/c19-13-8-11(17-4-6-20-7-5-17)9-16-18(13)10-12-14-2-1-3-15-12/h1-3,8-9H,4-7,10H2
• InChIKey: SWBILONEGDTJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-(pyrimidin-2-ylmethyl)pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-(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): -0.24200775
• LogD (pH = 7.4): -0.24200301
• Log P: -0.24200295
• 摩尔折射率: 74.4139 cm^3
• 极化性: 27.23054 Å^3
• 极化表面积: 70.92 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: -0.34
• LOG S: -2.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3