3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 759499
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H22N4OS/c1-20(2)13-21(20,17-6-4-10-27-17)19(26)25-9-7-15-16(12-25)24-18(23-15)14-5-3-8-22-11-14/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: BHOUUJMZNQGRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4433672
• LogD (pH = 7.4): 2.6097608
• Log P: 2.612387
• 摩尔折射率: 115.4555 cm^3
• 极化性: 41.075886 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.449906
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3