N-(1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-yl)acetamide

• ChemBase编号: 653545
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(NC(=O)C)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)NC(=O)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H31N5O3/c1-15(14-29-3)26-19(24-18-6-5-11-22-21(18)26)7-4-8-20(28)25-12-9-17(10-13-25)23-16(2)27/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: ITKRFVGYPCOVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-yl)acetamide
• 别名: N-(1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.555826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.065285824
• LogD (pH = 7.4): 0.06549658
• Log P: 0.06549927
• 摩尔折射率: 109.4994 cm^3
• 极化性: 43.027546 Å^3
• 极化表面积: 89.35 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: 0.24
• LOG S: -2.87
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8