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

• ChemBase编号: 765989
• 分子式: C22H29N7O2
• 平均质量: 423.51136
• 单一同位素质量: 423.2382732
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCN(c2nccnc2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(CC2)c2cnccn2)nc2c1nccc2)C
• InChI: InChI=1S/C22H29N7O2/c1-17(16-31-2)29-19(26-18-5-4-8-25-22(18)29)6-3-7-21(30)28-13-11-27(12-14-28)20-15-23-9-10-24-20/h4-5,8-10,15,17H,3,6-7,11-14,16H2,1-2H3
• InChIKey: XTBCKEDLASKEOP-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-[4-(pyrazin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-[4-(pyrazin-2-yl)piperazin-1-yl]butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-oxo-4-(4-pyrazin-2-ylpiperazin-1-yl)butyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9325064
• LogD (pH = 7.4): 0.9328233
• Log P: 0.93282735
• 摩尔折射率: 117.2221 cm^3
• 极化性: 45.23306 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -3.68
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8