1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 622490
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(N2CCC(NC(=O)Nc3cc4c(NC(=O)C4)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C20H20N6O2/c21-12-13-2-1-7-22-19(13)26-8-5-15(6-9-26)23-20(28)24-16-3-4-17-14(10-16)11-18(27)25-17/h1-4,7,10,15H,5-6,8-9,11H2,(H,25,27)(H2,23,24,28)
• InChIKey: WLKURVUCCXXZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.013377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3497705
• LogD (pH = 7.4): 1.350686
• Log P: 1.3506987
• 摩尔折射率: 107.8491 cm^3
• 极化性: 38.822388 Å^3
• 极化表面积: 110.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.83
• 极化表面积: 110.15 Å^2
• 可自由旋转的化学键: 3