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

• ChemBase编号: 461088
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)cccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cccc3)nc2c1nccc2)C
• InChI: InChI=1S/C23H28N4O2/c1-17(16-29-2)27-21(25-20-9-6-13-24-23(20)27)10-5-11-22(28)26-14-12-18-7-3-4-8-19(18)15-26/h3-4,6-9,13,17H,5,10-12,14-16H2,1-2H3
• InChIKey: YOOWGGJCUUYGIF-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-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC传统名: 1-(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-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7996233
• LogD (pH = 7.4): 2.7998338
• Log P: 2.7998364
• 摩尔折射率: 112.596 cm^3
• 极化性: 44.028835 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: 2.9
• LOG S: -4.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7