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

• ChemBase ID: 408875
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cncnc1C)C(=O)N(CC)CC
• InChI: InChI=1S/C19H29N5O3/c1-5-8-17(25)22-14-9-16(19(27)23(6-2)7-3)24(11-14)18(26)15-10-20-12-21-13(15)4/h10,12,14,16H,5-9,11H2,1-4H3,(H,22,25)/t14-,16+/m1/s1
• InChIKey: XZOAUWOTDXDYMS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.18
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -1.25

JChem

• Molar Refractivity: 102.3164 cm^3
• Polarizability: 38.820194 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.187648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36178982
• LogD (pH = 7.4): -0.36176804
• Log P: -0.36176777