N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 623188
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n12c(nc(cc1NCc1nc3n(c1)CCS3)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cn2c(n1)SCC2)c1ccccc1
• InChI: InChI=1S/C19H18N6S/c1-13-9-18-22-16(14-5-3-2-4-6-14)10-17(25(18)23-13)20-11-15-12-24-7-8-26-19(24)21-15/h2-6,9-10,12,20H,7-8,11H2,1H3
• InChIKey: MMBOMVYWGHIJHX-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}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1294153
• LogD (pH = 7.4): 3.1713328
• Log P: 3.1718955
• 摩尔折射率: 114.9847 cm^3
• 极化性: 40.426468 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4