N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 329589
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12C(C(=O)NCCc3nc4c(s3)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c22-16(15-14-11(5-7-17-15)19-9-20-14)18-8-6-13-21-10-3-1-2-4-12(10)23-13/h9,15,17H,1-8H2,(H,18,22)(H,19,20)
• InChIKey: LMYPLDWGSTUCLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.884811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45135728
• LogD (pH = 7.4): 0.6888903
• Log P: 0.78889084
• 摩尔折射率: 88.579 cm^3
• 极化性: 33.995083 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: 0.42
• LOG S: -1.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4