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

• ChemBase编号: 554576
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-12-14(7-9-25-12)19(24)23-17-6-2-5-16-15(17)11-21-18(22-16)13-4-3-8-20-10-13/h3-4,7-11,17H,2,5-6H2,1H3,(H,23,24)
• InChIKey: DCBGVZHYJKOQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.477088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0938945
• LogD (pH = 7.4): 2.1025057
• Log P: 2.102617
• 摩尔折射率: 103.9853 cm^3
• 极化性: 35.53942 Å^3
• 极化表面积: 80.91 Å^2