N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 451159
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-12-15(20-10-19-12)9-25-7-6-18-16(23)8-22-11-21-14-5-3-2-4-13(14)17(22)24/h2-5,10-11H,6-9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: QNTXKLZCYFZEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.08252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7467201
• LogD (pH = 7.4): -0.0162125
• Log P: 0.033192717
• 摩尔折射率: 99.9651 cm^3
• 极化性: 36.66252 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7