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

• ChemBase编号: 672969
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)n(c2nccs2)ccc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1cccn1c1nccs1)nc[nH]2
• InChI: InChI=1S/C19H18N6S/c1-3-14(11-20-6-1)12-24-9-5-15-17(23-13-22-15)18(24)16-4-2-8-25(16)19-21-7-10-26-19/h1-4,6-8,10-11,13,18H,5,9,12H2,(H,22,23)
• InChIKey: CVKBMIXMQVLIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• 别名: 5-(pyridin-3-ylmethyl)-4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.92278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4336667
• LogD (pH = 7.4): 2.2284985
• Log P: 2.2766252
• 摩尔折射率: 111.456 cm^3
• 极化性: 38.595398 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.19
• LOG S: -0.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4