N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 555166
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12C(C(=O)NCCCc3nc(c(s3)C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H21N5OS/c1-9-10(2)22-12(20-9)4-3-6-17-15(21)14-13-11(5-7-16-14)18-8-19-13/h8,14,16H,3-7H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: PMUYFYYLRUBISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.88549
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.84451693
• LogD (pH = 7.4): 0.2961663
• Log P: 0.39617342
• 摩尔折射率: 85.9853 cm^3
• 极化性: 32.879223 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.73
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5