4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide

• ChemBase编号: 394188
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)NC)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)NC)nc2c1nccc2)C
• InChI: InChI=1S/C15H22N4O2/c1-11(10-21-3)19-13(7-4-8-14(20)16-2)18-12-6-5-9-17-15(12)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,20)
• InChIKey: WPSNBPPDLAIWEL-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]-N-methylbutanamide
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide
• 别名: 4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.752326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8115856
• LogD (pH = 7.4): 0.8117961
• Log P: 0.8117988
• 摩尔折射率: 79.7771 cm^3
• 极化性: 31.486706 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.24
• LOG S: -2.09
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7