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

• ChemBase编号: 827863
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12C(C(=O)NCCc3nc(sc3)c3cnccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6OS/c24-16(15-14-13(4-7-19-15)21-10-22-14)20-6-3-12-9-25-17(23-12)11-2-1-5-18-8-11/h1-2,5,8-10,15,19H,3-4,6-7H2,(H,20,24)(H,21,22)
• InChIKey: GQXCRKHCZMDERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyridin-3-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-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[2-(3-pyridinyl)-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: 12.8827095
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.105823
• LogD (pH = 7.4): 0.0455396
• Log P: 0.14568451
• 摩尔折射率: 104.678 cm^3
• 极化性: 36.881092 Å^3
• 极化表面积: 95.59 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: -0.34
• LOG S: -2.8
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5