6-[(diethylamino)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 719588
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(C(=O)NC(c3nccs3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1nccs1)C)CC
• InChI: InChI=1S/C17H22N6OS/c1-4-22(5-2)10-13-8-19-15-14(9-20-23(15)11-13)16(24)21-12(3)17-18-6-7-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,24)
• InChIKey: BXYLGDQJAJAMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.605674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4173993
• LogD (pH = 7.4): 0.34317306
• Log P: 1.4074982
• 摩尔折射率: 109.4305 cm^3
• 极化性: 37.041588 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.77
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7