1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 697006
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)c(O)ccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cccc3O)nc2c1nccc2)C
• InChI: InChI=1S/C23H28N4O3/c1-16(15-30-2)27-21(25-19-7-5-12-24-23(19)27)9-4-10-22(29)26-13-11-18-17(14-26)6-3-8-20(18)28/h3,5-8,12,16,28H,4,9-11,13-15H2,1-2H3
• InChIKey: VUUZPUMXSNXUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,2,3,4-tetrahydroisoquinolin-5-ol

理论计算性质

JChem

• Acid pKa: 9.236643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4959788
• LogD (pH = 7.4): 2.4900262
• Log P: 2.4962711
• 摩尔折射率: 114.5769 cm^3
• 极化性: 44.63129 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.97
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7