4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one

• ChemBase编号: 383685
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2n(ccc2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCn3c(C2)ccc3)nc2c1nccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-16(15-28-2)26-19(23-18-7-4-10-22-21(18)26)8-3-9-20(27)25-13-12-24-11-5-6-17(24)14-25/h4-7,10-11,16H,3,8-9,12-15H2,1-2H3
• InChIKey: PAXSSQNPAHWNLP-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-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• 别名: 2-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-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): 1.811771
• LogD (pH = 7.4): 1.8119817
• Log P: 1.8119843
• 摩尔折射率: 106.8504 cm^3
• 极化性: 41.736732 Å^3
• 极化表面积: 65.18 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: 2.59
• LOG S: -3.81
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7