6-[(diethylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 703594
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1csc(n1)C)CC
• InChI: InChI=1S/C17H22N6OS/c1-4-22(5-2)9-13-6-18-16-15(8-20-23(16)10-13)17(24)19-7-14-11-25-12(3)21-14/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,19,24)
• InChIKey: CJXWUWLHXXCIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.576904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8556235
• LogD (pH = 7.4): -0.09423758
• Log P: 0.97010416
• 摩尔折射率: 109.5281 cm^3
• 极化性: 36.95953 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: 1.89
• LOG S: -3.43
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7