N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 835970
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c12C(C(=O)NCc3n(c(nc3)SC)C)NCCc2[nH]cn1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H18N6OS/c1-19-8(6-16-13(19)21-2)5-15-12(20)11-10-9(3-4-14-11)17-7-18-10/h6-7,11,14H,3-5H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: HPQZVBCAMUXGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.722767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6348635
• LogD (pH = 7.4): -0.4022985
• Log P: -0.30101642
• 摩尔折射率: 82.3089 cm^3
• 极化性: 31.380262 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: -1.74
• LOG S: -1.26
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4