N-(1,1-dioxo-1λ6-thian-4-yl)-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 476392
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C15H19N3O3S/c1-11-3-4-14-16-13(10-18(14)9-11)15(19)17(2)12-5-7-22(20,21)8-6-12/h3-4,9-10,12H,5-8H2,1-2H3
• InChIKey: DJNOVNZAWCIRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21205434
• LogD (pH = 7.4): -0.20325649
• Log P: -0.20314308
• 摩尔折射率: 85.3074 cm^3
• 极化性: 32.435528 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 2