methyl 4-{[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate

• ChemBase编号: 546300
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-26-18(25)9-3-8-17(24)22-15-6-2-7-16-14(15)12-21-19(23-16)13-5-4-10-20-11-13/h4-5,10-12,15H,2-3,6-9H2,1H3,(H,22,24)
• InChIKey: ZXVLUZFLORAHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• 别名: methyl 5-oxo-5-{[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}pentanoate

理论计算性质

JChem

• Acid pKa: 14.996104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3291306
• LogD (pH = 7.4): 1.3377421
• Log P: 1.3378532
• 摩尔折射率: 105.9151 cm^3
• 极化性: 37.508698 Å^3
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.27
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6