2-amino-6-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 864055
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCOCC1)C1CCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)C1CCCC1
• InChI: InChI=1S/C19H22N6O/c20-10-16-15(9-17(24-18(16)21)13-3-1-2-4-13)14-11-22-19(23-12-14)25-5-7-26-8-6-25/h9,11-13H,1-8H2,(H2,21,24)
• InChIKey: ZFKALSWSVONWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-cyclopentyl-4-(2-morpholin-4-ylpyrimidin-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.477
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4648387
• LogD (pH = 7.4): 2.4694898
• Log P: 2.4695494
• Molar Refractivity: 101.0789 cm^3
• Polarizability: 38.43372 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.83
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3