2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 856434
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(cc(n1)C)NCC(c1cnccc1)O)N1CCCC1
• Canonical SMILES: Cc1cc(NCC(c2cccnc2)O)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H21N5O/c1-12-9-15(20-16(19-12)21-7-2-3-8-21)18-11-14(22)13-5-4-6-17-10-13/h4-6,9-10,14,22H,2-3,7-8,11H2,1H3,(H,18,19,20)
• InChIKey: MABOEFUEQYUAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethanol
• Synonyms: 2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1-pyridin-3-ylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852724
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50497025
• LogD (pH = 7.4): 0.82208735
• Log P: 1.3174344
• Molar Refractivity: 88.1549 cm^3
• Polarizability: 32.211056 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -1.66
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5