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

• ChemBase编号: 507493
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c12C(C(=O)NCCc3nc(sc3)c3ncccn3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N7OS/c24-15(13-12-11(3-7-17-13)21-9-22-12)20-6-2-10-8-25-16(23-10)14-18-4-1-5-19-14/h1,4-5,8-9,13,17H,2-3,6-7H2,(H,20,24)(H,21,22)
• InChIKey: XXJMFDGVOMMRRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879394
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2795671
• LogD (pH = 7.4): -0.07473593
• Log P: 0.026542906
• 摩尔折射率: 113.7741 cm^3
• 极化性: 35.38667 Å^3
• 极化表面积: 108.48 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: 6
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.87
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5