N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 566573
• Molecular Formular: C18H28N6O3
• Molecular Mass: 376.45332
• Monoisotopic Mass: 376.22228879
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)NC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H28N6O3/c1-3-20-17(26)15-8-13(11-24(15)14-4-6-27-7-5-14)23-16(25)12-9-21-18(19-2)22-10-12/h9-10,13-15H,3-8,11H2,1-2H3,(H,20,26)(H,23,25)(H,19,21,22)/t13-,15-/m0/s1
• InChIKey: UHKMSFVDNRYVEX-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782572
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2043118
• LogD (pH = 7.4): -1.6218437
• Log P: -1.3328706
• Molar Refractivity: 103.1958 cm^3
• Polarizability: 38.490257 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.19
• LOG S: -3.09
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6