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

• ChemBase编号: 483936
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1ncccc1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-25-12-16(24-14-25)8-10-26-13-19-17(6-4-7-18(19)21(26)28)20(27)23-11-15-5-2-3-9-22-15/h2-7,9,12,14H,8,10-11,13H2,1H3,(H,23,27)
• InChIKey: FYDSYRWPDDOCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09354854
• LogD (pH = 7.4): 0.79536766
• Log P: 0.8332183
• 摩尔折射率: 106.0343 cm^3
• 极化性: 39.49618 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6