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

• ChemBase编号: 545967
• 分子式: C14H13ClN6OS
• 平均质量: 348.81062
• 单一同位素质量: 348.05600775
• SMILES: c12n(nc(c1Cl)C(=O)NCc1nc3n(c1)CCS3)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H13ClN6OS/c1-8-4-16-12-10(15)11(19-21(12)6-8)13(22)17-5-9-7-20-2-3-23-14(20)18-9/h4,6-7H,2-3,5H2,1H3,(H,17,22)
• InChIKey: LTABLDOWZYOXKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9809753
• LogD (pH = 7.4): 2.0223668
• Log P: 2.023013
• 摩尔折射率: 99.631 cm^3
• 极化性: 33.220406 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: -0.6
• LOG S: -2.54
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3