N,3-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 471753
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(C(c1nc(cs1)C)C)C)cc2
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccc2c(c1)ncn(c2=O)C)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-8-24-15(19-10)11(2)21(4)16(22)12-5-6-13-14(7-12)18-9-20(3)17(13)23/h5-9,11H,1-4H3
• InChIKey: UHASKZBKQRGFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxoquinazoline-7-carboxamide
• 别名: N,3-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4025102
• LogD (pH = 7.4): 1.4029711
• Log P: 1.402977
• 摩尔折射率: 94.9013 cm^3
• 极化性: 34.356823 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.74
• LOG S: -2.33
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3