N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 372814
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-3-20-23-10-17(11-24-20)22(28)26-12-18(15-6-4-14(2)5-7-15)19(13-26)25-21(27)16-8-9-16/h4-7,10-11,16,18-19H,3,8-9,12-13H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
• InChIKey: UCEMLWZYSRAIPS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3447986
• LogD (pH = 7.4): 2.3448107
• Log P: 2.344811
• Molar Refractivity: 107.7574 cm^3
• Polarizability: 40.826427 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.94
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5