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

• ChemBase编号: 549680
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1nc(NCCn2nc(ccc2=O)c2ccccc2)c2c(n1)nccc2
• InChI: InChI=1S/C20H18N6O/c1-14-23-19-16(8-5-11-21-19)20(24-14)22-12-13-26-18(27)10-9-17(25-26)15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,21,22,23,24)
• InChIKey: PDELULHKYNRDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.237087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.826236
• LogD (pH = 7.4): 2.8263073
• Log P: 2.8263083
• 摩尔折射率: 106.9792 cm^3
• 极化性: 38.98189 Å^3
• 极化表面积: 83.37 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.25
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5