1-[4-(ethylamino)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 644648
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(ccn1)NCC)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-2-17-14-8-10-18-15(19-14)20-11-9-16(21,12-20)13-6-4-3-5-7-13/h3-8,10,21H,2,9,11-12H2,1H3,(H,17,18,19)
• InChIKey: DYWRSACLGFJZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylamino)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[4-(ethylamino)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[4-(ethylamino)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9631578
• LogD (pH = 7.4): 2.0242386
• Log P: 2.1669507
• Molar Refractivity: 85.7139 cm^3
• Polarizability: 31.340717 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.75
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4