2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 780784
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2c(nc(nc2)C)C)C1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-12(2)7-8-25-11-16(9-18(25)20(27)22-13(3)4)24-19(26)17-10-21-15(6)23-14(17)5/h7,10,13,16,18H,8-9,11H2,1-6H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: DXCFAMGEFBJFQU-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[(3R,5S)-5-[(isopropylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15929161
• LogD (pH = 7.4): 0.91342044
• Log P: 0.97808266
• Molar Refractivity: 107.3334 cm^3
• Polarizability: 40.616642 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.72
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6