6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 659686
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C15H15N5O2S/c1-18-11(13(16)21)6-9-2-3-19(8-12(9)18)14(22)10-7-20-4-5-23-15(20)17-10/h4-7H,2-3,8H2,1H3,(H2,16,21)
• InChIKey: QAHXRXYQQGHCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23562583
• LogD (pH = 7.4): 0.23565744
• Log P: 0.23565784
• 摩尔折射率: 98.4233 cm^3
• 极化性: 31.614223 Å^3
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.48
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2