2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

• ChemBase ID: 330018
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nc(nc(c1)C)N)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H23N5O2/c1-13-10-16(23-19(20)21-13)18(26)22-15-11-17(25)24(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,22,26)(H2,20,21,23)
• InChIKey: BQRYHIPMICANMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1913881
• LogD (pH = 7.4): 1.1924692
• Log P: 1.1924831
• Molar Refractivity: 99.6327 cm^3
• Polarizability: 37.26302 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -3.87
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6