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

• ChemBase编号: 624399
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-17-15-21(26(33)29-18(17)2)25(32)28-16-23-30-22-13-7-6-12-20(22)24(31-23)27-14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,15H,8,11,14,16H2,1-2H3,(H,28,32)(H,29,33)(H,27,30,31)
• InChIKey: MJZBPVIPUJSQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.997853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8190446
• LogD (pH = 7.4): 3.8301866
• Log P: 3.830432
• 摩尔折射率: 132.2813 cm^3
• 极化性: 50.01807 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 3.86
• LOG S: -8.24
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8