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

• ChemBase ID: 675614
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)-1H-isoindole-5-carboxamide
• Synonyms: 2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(pyrimidin-4-ylmethyl)isoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1670449
• LogD (pH = 7.4): -0.44687498
• Log P: 0.8202336
• Molar Refractivity: 108.1931 cm^3
• Polarizability: 40.440536 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.99
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6