(2S,4R)-N,N-diethyl-4-(2-methylpropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 864984
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(C)C)C1)C(=O)c1cnc(nc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1)C)NC(=O)C(C)C)CC
• InChI: InChI=1S/C19H29N5O3/c1-6-23(7-2)19(27)16-8-15(22-17(25)12(3)4)11-24(16)18(26)14-9-20-13(5)21-10-14/h9-10,12,15-16H,6-8,11H2,1-5H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: HZHYNZGACLGBTC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(2-methylpropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(2-methylpropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(isobutyrylamino)-1-[(2-methylpyrimidin-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10550035
• LogD (pH = 7.4): 0.10551837
• Log P: 0.10551861
• Molar Refractivity: 102.3228 cm^3
• Polarizability: 38.820988 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.61
• LOG S: -1.87
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6