5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

• ChemBase ID: 742584
• Molecular Formular: C16H16Cl2N4O2
• Molecular Mass: 367.22984
• Monoisotopic Mass: 366.06503113
• SMILES: c1(C(=O)N2CC(CC2)N)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: NC1CCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c17-12-2-1-3-13(18)10(12)6-14-20-7-11(15(23)21-14)16(24)22-5-4-9(19)8-22/h1-3,7,9H,4-6,8,19H2,(H,20,21,23)
• InChIKey: BSUVINRFIOJEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• Synonyms: 5-[(3-aminopyrrolidin-1-yl)carbonyl]-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.869165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23047513
• LogD (pH = 7.4): 0.94413865
• Log P: 2.7533052
• Molar Refractivity: 93.3608 cm^3
• Polarizability: 35.338783 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.61
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3