N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 531858
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC=C(C)C)C(=O)NCC)c(nc(nc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H31N5O2/c1-6-21-20(27)18-10-16(12-25(18)9-7-8-13(2)3)24-19(26)17-11-22-15(5)23-14(17)4/h8,11,16,18H,6-7,9-10,12H2,1-5H3,(H,21,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: OBETXWUFDHAGFU-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90393776
• LogD (pH = 7.4): 0.6122253
• Log P: 0.8418877
• Molar Refractivity: 107.6696 cm^3
• Polarizability: 40.616642 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.25
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7