4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 417540
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(scc2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)ccs3)nc2c1nccc2)C
• InChI: InChI=1S/C21H26N4O2S/c1-15(14-27-2)25-19(23-17-5-4-10-22-21(17)25)6-3-7-20(26)24-11-8-18-16(13-24)9-12-28-18/h4-5,9-10,12,15H,3,6-8,11,13-14H2,1-2H3
• InChIKey: UEPVRRBHQVETBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• 别名: 2-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7125046
• LogD (pH = 7.4): 2.7127151
• Log P: 2.7127178
• 摩尔折射率: 109.5963 cm^3
• 极化性: 42.68479 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7