N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 461059
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H14N6OS/c1-9-11(7-15-12-2-3-17-20(9)12)13(21)16-6-10-8-19-4-5-22-14(19)18-10/h2-3,7-8H,4-6H2,1H3,(H,16,21)
• InChIKey: WSIGEZDYUZQHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.528436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67718154
• LogD (pH = 7.4): 0.71870035
• Log P: 0.7192581
• 摩尔折射率: 95.3067 cm^3
• 极化性: 31.226654 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.79
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3