6-methoxy-3-[2-oxo-2-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 564477
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)CC2C(=O)Nc3c2ccc(c3)OC)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)CC1C(=O)Nc3c1ccc(c3)OC)nccc2
• InChI: InChI=1S/C25H29N5O3/c1-3-5-22-27-20-6-4-11-26-24(20)30(22)16-9-12-29(13-10-16)23(31)15-19-18-8-7-17(33-2)14-21(18)28-25(19)32/h4,6-8,11,14,16,19H,3,5,9-10,12-13,15H2,1-2H3,(H,28,32)
• InChIKey: AWHOVYNEYUYORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[2-oxo-2-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-methoxy-3-[2-oxo-2-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethyl]-1,3-dihydroindol-2-one
• 别名: 6-methoxy-3-{2-oxo-2-[4-(2-propyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]ethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.6156025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9588816
• LogD (pH = 7.4): 1.9598621
• Log P: 1.9598773
• 摩尔折射率: 125.2971 cm^3
• 极化性: 48.169476 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3