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

• ChemBase ID: 506081
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCOCC1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)15-8-13(14(9-19)16(20)23-15)12-10-21-17(22-11-12)24-4-6-25-7-5-24/h8,10-11H,4-7H2,1-3H3,(H2,20,23)
• InChIKey: GZLWBUSTNSTPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.461493
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5962267
• LogD (pH = 7.4): 2.6001027
• Log P: 2.6001523
• Molar Refractivity: 98.1801 cm^3
• Polarizability: 37.320465 Å^3
• Polar Surface Area: 100.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.52
• Polar Surface Area: 100.95 Å^2