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

• ChemBase编号: 667535
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(N(CC1)C)(C)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(C(C2)(C)C)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H33N5O2/c1-16(14-28-5)26-18(23-17-8-7-11-22-20(17)26)9-6-10-19(27)25-13-12-24(4)21(2,3)15-25/h7-8,11,16H,6,9-10,12-15H2,1-5H3
• InChIKey: YBMLEUMJAPZXDE-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-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butyl]-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): -0.54136884
• LogD (pH = 7.4): 1.1450659
• Log P: 1.5797461
• 摩尔折射率: 109.7809 cm^3
• 极化性: 43.330803 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: 1.94
• LOG S: -2.98
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7