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

• ChemBase编号: 705802
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H14N4O2S/c1-9-16-10(8-22-9)7-19(2)15(21)13-17-12-6-4-3-5-11(12)14(20)18-13/h3-6,8H,7H2,1-2H3,(H,17,18,20)
• InChIKey: NFMRZANMNMSPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.761162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95816255
• LogD (pH = 7.4): 0.8253193
• Log P: 0.96124667
• 摩尔折射率: 84.5399 cm^3
• 极化性: 30.903688 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3