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

• ChemBase编号: 753565
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12C(C(=O)NCc3nc4c(s3)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H19N5OS/c21-15(14-13-10(5-6-16-14)18-8-19-13)17-7-12-20-9-3-1-2-4-11(9)22-12/h8,14,16H,1-7H2,(H,17,21)(H,18,19)
• InChIKey: WDSVCZVBRXCFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.68759775
• LogD (pH = 7.4): 0.4519536
• Log P: 0.5518781
• 摩尔折射率: 83.8796 cm^3
• 极化性: 32.162285 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 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: -1.93
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3