4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 639367
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: S1(=O)(=O)CCC(CC(=O)N2Cc3c([nH]cn3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H19N3O3S/c17-13(7-10-2-5-20(18,19)6-3-10)16-4-1-11-12(8-16)15-9-14-11/h9-10H,1-8H2,(H,14,15)
• InChIKey: VVHRPKAQUZBLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2071164
• LogD (pH = 7.4): -1.69248
• Log P: -1.6758085
• 摩尔折射率: 75.2823 cm^3
• 极化性: 29.553131 Å^3
• 极化表面积: 83.13 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: -1.33
• LOG S: -1.54
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2