N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 620891
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C14H17N7OS/c1-8-20-21-6-9(19-14(21)23-8)2-4-16-13(22)12-11-10(3-5-15-12)17-7-18-11/h6-7,12,15H,2-5H2,1H3,(H,16,22)(H,17,18)
• InChIKey: SXSJNQUUTXGERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.878598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6305008
• LogD (pH = 7.4): -0.48772302
• Log P: -0.38768998
• 摩尔折射率: 106.5167 cm^3
• 极化性: 32.329094 Å^3
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.32
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 4