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

• ChemBase编号: 315889
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(C2N(Cc3c(ccs3)C)CCc3c2nc[nH]3)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C1N(CCc2c1nc[nH]2)Cc1sccc1C
• InChI: InChI=1S/C16H18N4OS/c1-10-4-6-22-14(10)8-20-5-3-12-15(18-9-17-12)16(20)13-7-11(2)19-21-13/h4,6-7,9,16H,3,5,8H2,1-2H3,(H,17,18)
• InChIKey: BMWHAIQVACHBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99556756
• LogD (pH = 7.4): 2.03173
• Log P: 2.1119547
• 摩尔折射率: 87.1434 cm^3
• 极化性: 32.57976 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 0.88
• LOG S: -1.23
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3