2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 675614
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1ncncc1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C21H25N5O2/c1-2-25-9-3-4-18(25)13-26-12-16-6-5-15(10-19(16)21(26)28)20(27)23-11-17-7-8-22-14-24-17/h5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,23,27)
• InChIKey: FYSQGPOLGOXBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)-1H-isoindole-5-carboxamide
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1670449
• LogD (pH = 7.4): -0.44687498
• Log P: 0.8202336
• 摩尔折射率: 108.1931 cm^3
• 极化性: 40.440536 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.99
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6