2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 849916
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-10-18-17(9-19(27-20(18)23)14-5-2-1-3-6-14)15-11-24-21(25-12-15)26-13-16-7-4-8-28-16/h1-3,5-6,9,11-12,16H,4,7-8,13H2,(H2,23,27)(H,24,25,26)
• InChIKey: SIQYXQDQQVSOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-phenyl-4-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552285
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7027485
• LogD (pH = 7.4): 2.7041273
• Log P: 2.704145
• Molar Refractivity: 109.5958 cm^3
• Polarizability: 42.85531 Å^3
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -4.43
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5