N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 645062
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O2S/c1-4-12(17-18-9(2)10(3)24-17)20-16(23)14-19-13-8-6-5-7-11(13)15(22)21-14/h5-8,12H,4H2,1-3H3,(H,20,23)(H,19,21,22)
• InChIKey: NTGCDIVMJDNQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.782982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4722042
• LogD (pH = 7.4): 2.34429
• Log P: 2.474718
• 摩尔折射率: 93.7174 cm^3
• 极化性: 34.489147 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4