N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 603209
• 分子式: C13H10N6OS
• 平均质量: 298.3231
• 单一同位素质量: 298.06367997
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc2n(c1)cccn2
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCc1nc2n(c1)cccn2
• InChI: InChI=1S/C13H10N6OS/c20-11(10-8-19-4-5-21-13(19)17-10)15-6-9-7-18-3-1-2-14-12(18)16-9/h1-5,7-8H,6H2,(H,15,20)
• InChIKey: QWQJBLXRUDRLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10779625
• LogD (pH = 7.4): -0.106603794
• Log P: -0.106588475
• 摩尔折射率: 89.9375 cm^3
• 极化性: 28.417572 Å^3
• 极化表面积: 76.59 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: 1.61
• LOG S: -2.75
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3