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

• ChemBase编号: 832262
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12C(C(=O)NCc3nc(cs3)C(C)(C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C15H21N5OS/c1-15(2,3)10-7-22-11(20-10)6-17-14(21)13-12-9(4-5-16-13)18-8-19-12/h7-8,13,16H,4-6H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: HHSDWWWMWCUKBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5210495
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21497898
• LogD (pH = 7.4): 0.9242549
• Log P: 1.024175
• 摩尔折射率: 85.177 cm^3
• 极化性: 32.957138 Å^3
• 极化表面积: 82.7 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: 0.48
• LOG S: -1.94
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4