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

• ChemBase编号: 434887
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(C(=O)NC(c3nc(sc3)C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1csc(n1)C)C)CC
• InChI: InChI=1S/C18H24N6OS/c1-5-23(6-2)9-14-7-19-17-15(8-20-24(17)10-14)18(25)21-12(3)16-11-26-13(4)22-16/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,25)
• InChIKey: ONAGJVUESJSMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.690298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2867162
• LogD (pH = 7.4): 0.4745348
• Log P: 1.5388684
• 摩尔折射率: 114.022 cm^3
• 极化性: 38.794403 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: 2.24
• LOG S: -3.83
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7