2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase编号: 539984
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C24H24N6O3/c31-21-12-13-23(33)30(29-21)16-22(32)26-15-20-27-19-11-5-4-10-18(19)24(28-20)25-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13H,6,9,14-16H2,(H,26,32)(H,29,31)(H,25,27,28)
• InChIKey: DOEDEJAKNMFHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydro-1(2H)-pyridazinyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.019005
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3987982
• LogD (pH = 7.4): 2.4091177
• Log P: 2.4102166
• 摩尔折射率: 125.6933 cm^3
• 极化性: 47.772865 Å^3
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.31
• LOG S: -5.87
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 9