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

• ChemBase编号: 555953
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(C1)cccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2Cc3c(C2)cccc3)nc2c1nccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-16(15-28-2)26-20(24-19-9-6-12-23-22(19)26)10-5-11-21(27)25-13-17-7-3-4-8-18(17)14-25/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3
• InChIKey: QUWSCNPCCOHRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-isoindol-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(1,3-dihydroisoindol-2-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-[4-(1,3-dihydro-2H-isoindol-2-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): 2.510962
• LogD (pH = 7.4): 2.5111725
• Log P: 2.5111754
• 摩尔折射率: 107.841 cm^3
• 极化性: 42.183964 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: 2.4
• LOG S: -4.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7