2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 678020
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCC1CN(CC1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-24-8-6-15(11-24)10-22-20(27)17-4-3-5-18-19(17)13-26(21(18)28)9-7-16-12-25(2)14-23-16/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,22,27)
• InChIKey: PTOONXLTBILMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.59623
• LogD (pH = 7.4): -1.3215015
• Log P: 0.32934064
• 摩尔折射率: 109.6701 cm^3
• 极化性: 40.807556 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.198542

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.7
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6