2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 701628
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c(c(nc(n1)C)NCCn1nc(ccc1=O)c1ccccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCn2nc(ccc2=O)c2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C19H18N6O2/c1-12-17-18(21-13(2)22-19(17)27-24-12)20-10-11-25-16(26)9-8-15(23-25)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: HNIONIKJBVAVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenylpyridazin-3-one
• 别名: 2-{2-[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]ethyl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 17.082602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3975403
• LogD (pH = 7.4): 2.3977103
• Log P: 2.3977125
• 摩尔折射率: 103.7989 cm^3
• 极化性: 37.66276 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.39
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5