N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 694852
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H19N3O3S/c17-13(10-4-7-20(18,19)8-5-10)15-12-9-14-11-3-1-2-6-16(11)12/h9-10H,1-8H2,(H,15,17)
• InChIKey: XNLIDUDSANUOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.738847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.180023
• LogD (pH = 7.4): -0.5305163
• Log P: -0.5000473
• 摩尔折射率: 76.068 cm^3
• 极化性: 29.39765 Å^3
• 极化表面积: 81.06 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: 1
• Log P: -0.5
• LOG S: -2.25
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2