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

• ChemBase编号: 661834
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12C(C(=O)NCc3sc(nc3)c3cc(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H19N5O2S/c1-25-12-4-2-3-11(7-12)18-21-9-13(26-18)8-20-17(24)16-15-14(5-6-19-16)22-10-23-15/h2-4,7,9-10,16,19H,5-6,8H2,1H3,(H,20,24)(H,22,23)
• InChIKey: KRLKFLKIAPBJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-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: 12.758108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21965802
• LogD (pH = 7.4): 0.9197156
• Log P: 1.0196404
• 摩尔折射率: 108.905 cm^3
• 极化性: 38.452137 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5