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

• ChemBase编号: 437924
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1scnc1C)CC
• InChI: InChI=1S/C18H24N6OS/c1-4-23(5-2)10-14-8-20-17-15(9-22-24(17)11-14)18(25)19-7-6-16-13(3)21-12-26-16/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,25)
• InChIKey: BNMWBWACYQUFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5070304
• LogD (pH = 7.4): 0.2536978
• Log P: 1.3180383
• 摩尔折射率: 114.8506 cm^3
• 极化性: 38.794273 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8