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

• ChemBase编号: 849211
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)NC1CCOCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)NC2CCOCC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N4O3/c1-14(13-25-2)23-17(22-16-5-4-10-20-19(16)23)6-3-7-18(24)21-15-8-11-26-12-9-15/h4-5,10,14-15H,3,6-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: OCGNAVCOMOTLKE-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-(oxan-4-yl)butanamide
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-(oxan-4-yl)butanamide
• 别名: 4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-(tetrahydro-2H-pyran-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.508693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77277154
• LogD (pH = 7.4): 0.77298224
• Log P: 0.7729849
• 摩尔折射率: 98.2526 cm^3
• 极化性: 38.822987 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.04
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8