(3R,4R)-7-(pyrimidin-5-yl)-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 653069
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12[C@H]([C@H](N3CCCC3)COc1cc(c1cncnc1)cc2)O
• Canonical SMILES: O[C@H]1[C@@H](COc2c1ccc(c2)c1cncnc1)N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c21-17-14-4-3-12(13-8-18-11-19-9-13)7-16(14)22-10-15(17)20-5-1-2-6-20/h3-4,7-9,11,15,17,21H,1-2,5-6,10H2/t15-,17-/m1/s1
• InChIKey: BVFISIXEEYVYJH-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-7-(pyrimidin-5-yl)-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: (3R,4R)-7-(pyrimidin-5-yl)-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: (3R*,4R*)-7-pyrimidin-5-yl-3-pyrrolidin-1-ylchroman-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6776001
• LogD (pH = 7.4): 0.08324546
• Log P: 1.144391
• Molar Refractivity: 84.0691 cm^3
• Polarizability: 33.74505 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.18
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2