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

• ChemBase编号: 591815
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCN(CC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(CC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C19H29N5O2/c1-15(14-26-3)24-17(21-16-6-5-9-20-19(16)24)7-4-8-18(25)23-12-10-22(2)11-13-23/h5-6,9,15H,4,7-8,10-14H2,1-3H3
• InChIKey: SWIBOAPFAKXRRF-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-methylpiperazin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(4-methylpiperazin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68262416
• LogD (pH = 7.4): 0.7197713
• Log P: 0.88259447
• 摩尔折射率: 100.7239 cm^3
• 极化性: 39.64866 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7