3-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 629987
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1nc(sc1)CSC)cc2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H16N4O2S2/c1-20-9-18-13-5-10(3-4-12(13)16(20)22)15(21)17-6-11-7-24-14(19-11)8-23-2/h3-5,7,9H,6,8H2,1-2H3,(H,17,21)
• InChIKey: OYEJLWURNRDIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2237146
• LogD (pH = 7.4): 1.2241062
• Log P: 1.2241113
• 摩尔折射率: 97.9909 cm^3
• 极化性: 35.671577 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.64
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5