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

• ChemBase ID: 697191
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)C1CCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)C1CCC1
• InChI: InChI=1S/C19H22N6O/c20-8-16-15(7-17(25-18(16)21)12-3-1-4-12)13-9-22-19(23-10-13)24-11-14-5-2-6-26-14/h7,9-10,12,14H,1-6,11H2,(H2,21,25)(H,22,23,24)
• InChIKey: RJLAHPCFAMQRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559967
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0217013
• LogD (pH = 7.4): 2.0267398
• Log P: 2.0268044
• Molar Refractivity: 101.4233 cm^3
• Polarizability: 38.434055 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: 2.23
• LOG S: -3.92
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5