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

• ChemBase编号: 769992
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCN(C(=O)N)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(CC2)C(=O)N)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N6O3/c1-14(13-28-2)25-16(22-15-5-4-8-21-18(15)25)6-3-7-17(26)23-9-11-24(12-10-23)19(20)27/h4-5,8,14H,3,6-7,9-13H2,1-2H3,(H2,20,27)
• InChIKey: FBYHKQXJOWGVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.828309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22427006
• LogD (pH = 7.4): -0.22405943
• Log P: -0.22405675
• 摩尔折射率: 103.6718 cm^3
• 极化性: 40.502457 Å^3
• 极化表面积: 106.58 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: 1
• Log P: -0.93
• LOG S: -3.15
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 7