N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 606374
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N[C@@H](C(c1ccccc1)(c1ccccc1)O)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N[C@@H](C(c1ccccc1)(c1ccccc1)O)C
• InChI: InChI=1S/C21H22N4O2/c1-15(25-19(26)16-13-23-20(22-2)24-14-16)21(27,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,27H,1-2H3,(H,25,26)(H,22,23,24)/t15-/m1/s1
• InChIKey: CZTYWKFOWDOAEU-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1R)-2-hydroxy-1-methyl-2,2-diphenylethyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.820255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2957551
• LogD (pH = 7.4): 2.2958486
• Log P: 2.2958515
• Molar Refractivity: 106.5343 cm^3
• Polarizability: 39.675507 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.18
• LOG S: -3.7
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6