2-(5-methyl-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 760061
• 分子式: C15H15N3S
• 平均质量: 269.3647
• 单一同位素质量: 269.0986685
• SMILES: c1(nc2c([nH]1)CCNC2)c1sc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(s2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H15N3S/c1-9-2-3-13-10(6-9)7-14(19-13)15-17-11-4-5-16-8-12(11)18-15/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
• InChIKey: YPJWASYBYMDUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(5-methyl-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(5-methyl-1-benzothien-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.427029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.09040031
• LogD (pH = 7.4): 1.8215383
• Log P: 2.6367073
• 摩尔折射率: 88.3031 cm^3
• 极化性: 31.631895 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.24
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1