N-(1-{2-oxo-2-[4-(quinazolin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 336903
• 分子式: C22H21N7O2S
• 平均质量: 447.51284
• 单一同位素质量: 447.14774395
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)Cn2ncc(c2)NC(=O)c2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc2c(n1)cccc2)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C22H21N7O2S/c30-20(14-29-13-18(12-24-29)25-21(31)17-5-10-32-15-17)27-6-8-28(9-7-27)22-23-11-16-3-1-2-4-19(16)26-22/h1-5,10-13,15H,6-9,14H2,(H,25,31)
• InChIKey: OUSOJSAFGDNYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[4-(quinazolin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{2-oxo-2-[4-(quinazolin-2-yl)piperazin-1-yl]ethyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-(1-{2-oxo-2-[4-(2-quinazolinyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.243098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2543159
• LogD (pH = 7.4): 2.2605867
• Log P: 2.260668
• 摩尔折射率: 134.538 cm^3
• 极化性: 46.41106 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.49
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5