N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 513225
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S1(=O)(=O)CC(NC(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N5O3S/c22-16(18-12-4-7-25(23,24)10-12)21-6-3-13-14(9-21)20-15(19-13)11-2-1-5-17-8-11/h1-2,5,8,12H,3-4,6-7,9-10H2,(H,18,22)(H,19,20)
• InChIKey: UNCJBZAUCGQHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8556951
• LogD (pH = 7.4): -1.6895821
• Log P: -1.686961
• 摩尔折射率: 101.6711 cm^3
• 极化性: 36.35585 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.43
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 2