N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 456641
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cncnc1C
• InChI: InChI=1S/C17H27N5O2S/c1-4-19-17(24)15-8-13(10-22(15)6-5-7-25-3)21-16(23)14-9-18-11-20-12(14)2/h9,11,13,15H,4-8,10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1
• InChIKey: SQZHUWJZPOZPNM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[3-(methylthio)propyl]pyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9016974
• LogD (pH = 7.4): -0.47904938
• Log P: -0.3060143
• Molar Refractivity: 101.0093 cm^3
• Polarizability: 38.488365 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.77
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8