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

• ChemBase编号: 450528
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCN(C(=O)C)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(CC2)C(=O)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H29N5O3/c1-15(14-28-3)25-18(22-17-6-5-9-21-20(17)25)7-4-8-19(27)24-12-10-23(11-13-24)16(2)26/h5-6,9,15H,4,7-8,10-14H2,1-3H3
• InChIKey: FFPMAEYDAJZXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylpiperazin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(4-acetylpiperazin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-[4-(4-acetylpiperazin-1-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10927546
• LogD (pH = 7.4): 0.1094861
• Log P: 0.109488785
• 摩尔折射率: 104.9951 cm^3
• 极化性: 41.190212 Å^3
• 极化表面积: 80.56 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: 0.31
• LOG S: -3.48
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7