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

• ChemBase编号: 556437
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2onc(c2)C)n(c2nccs2)ccc1
• Canonical SMILES: Cc1noc(c1)CN1CCc2c(C1c1cccn1c1nccs1)nc[nH]2
• InChI: InChI=1S/C18H18N6OS/c1-12-9-13(25-22-12)10-23-7-4-14-16(21-11-20-14)17(23)15-3-2-6-24(15)18-19-5-8-26-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)
• InChIKey: PRQJSBYRCLXDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-({4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-({4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• 别名: 5-[(3-methylisoxazol-5-yl)methyl]-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: 12.922755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1203431
• LogD (pH = 7.4): 1.8659708
• Log P: 1.9102144
• 摩尔折射率: 109.5239 cm^3
• 极化性: 37.27308 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.72
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4