2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

• ChemBase ID: 652894
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N(C(=O)c1cnc(nc1)C1CC1)[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20(16-9-5-2-6-10-16)19(15-7-3-1-4-8-15)25-22(27)18-13-23-21(24-14-18)17-11-12-17/h1-10,13-14,17,19-20,26H,11-12H2,(H,25,27)/t19-,20+/m0/s1
• InChIKey: ILTHTCMOUHULNA-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1643302
• LogD (pH = 7.4): 3.1643362
• Log P: 3.1643372
• Molar Refractivity: 103.5789 cm^3
• Polarizability: 39.576042 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.23
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6