2,5-dimethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]furan-3-carboxamide

• ChemBase编号: 461111
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NC1CCCc2c1cnc(n2)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O2/c1-12-9-15(13(2)26-12)20(25)24-18-7-3-6-17-16(18)11-22-19(23-17)14-5-4-8-21-10-14/h4-5,8-11,18H,3,6-7H2,1-2H3,(H,24,25)
• InChIKey: PDBABBGEUXGJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.593749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2504196
• LogD (pH = 7.4): 2.2590308
• Log P: 2.259142
• 摩尔折射率: 109.135 cm^3
• 极化性: 37.303326 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.14
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3