3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 468989
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)NC(Cc1ncccc1C)C)c2)C1CC1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C21H22N4O3/c1-12-4-3-9-22-18(12)10-13(2)23-21(28)24-14-5-8-16-17(11-14)20(27)25(19(16)26)15-6-7-15/h3-5,8-9,11,13,15H,6-7,10H2,1-2H3,(H2,23,24,28)
• InChIKey: PUVJEILIDYJYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.694525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.136508
• LogD (pH = 7.4): 2.2638686
• Log P: 2.2657862
• 摩尔折射率: 105.952 cm^3
• 极化性: 39.108025 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.94
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5