N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 522188
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3cscc3)C2)C(=O)NCC)c(=O)[nH]cnc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H21N5O3S/c1-2-19-17(25)14-5-12(8-22(14)7-11-3-4-26-9-11)21-16(24)13-6-18-10-20-15(13)23/h3-4,6,9-10,12,14H,2,5,7-8H2,1H3,(H,19,25)(H,21,24)(H,18,20,23)/t12-,14+/m1/s1
• InChIKey: MWMYJLRSLIVIHU-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.155763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7994676
• LogD (pH = 7.4): -0.69677335
• Log P: -0.61856365
• Molar Refractivity: 97.2539 cm^3
• Polarizability: 37.18405 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.97
• LOG S: -1.56
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6