N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 539931
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C20H23N5O2/c1-12(26)25-10-16(13-7-8-13)17(11-25)23-19(27)15-9-22-20(21)24-18(15)14-5-3-2-4-6-14/h2-6,9,13,16-17H,7-8,10-11H2,1H3,(H,23,27)(H2,21,22,24)/t16-,17+/m1/s1
• InChIKey: QNHRBNBOAAKRGV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9466584
• LogD (pH = 7.4): 0.94789785
• Log P: 0.9479137
• Molar Refractivity: 102.7287 cm^3
• Polarizability: 39.790462 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.75
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4