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

• ChemBase ID: 612920
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c(c(c(nc1N)C1CCCC1)C)c1cnc(nc1)NCC1OCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)NCC1CCCO1)C)C1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-13-18(17(9-22)20(23)27-19(13)14-5-2-3-6-14)15-10-24-21(25-11-15)26-12-16-7-4-8-28-16/h10-11,14,16H,2-8,12H2,1H3,(H2,23,27)(H,24,25,26)
• InChIKey: FBBWARQTPBMVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565903
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9744062
• LogD (pH = 7.4): 2.984662
• Log P: 2.9847944
• Molar Refractivity: 111.0655 cm^3
• Polarizability: 42.040104 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: 3.25
• LOG S: -5.0
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5