6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 490916
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: N1=C(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N6O2/c30-21-13-12-19(28-29-21)23(31)25-15-20-26-18-11-5-4-10-17(18)22(27-20)24-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11H,6,9,12-15H2,(H,25,31)(H,29,30)(H,24,26,27)
• InChIKey: XXFGROPARAEOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.58205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4533312
• LogD (pH = 7.4): 3.4645581
• Log P: 3.4647295
• 摩尔折射率: 119.2229 cm^3
• 极化性: 45.68947 Å^3
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.53
• LOG S: -6.77
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 8