2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 508126
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H23N5O2/c26-19(12-17-15-5-1-2-6-16(15)20(27)24-17)21-8-7-14-11-18(23-13-22-14)25-9-3-4-10-25/h1-2,5-6,11,13,17H,3-4,7-10,12H2,(H,21,26)(H,24,27)
• InChIKey: GNGUHXKSYYYBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.203917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1530873
• LogD (pH = 7.4): 1.2171496
• Log P: 1.2180322
• 摩尔折射率: 103.498 cm^3
• 极化性: 38.435043 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.31
• LOG S: -2.91
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6