2-amino-4-[3-(morpholin-4-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 444257
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(CN2CCOCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)CN1CCOCC1)c1ccc[nH]1
• InChI: InChI=1S/C21H21N5O/c22-13-18-17(12-20(25-21(18)23)19-5-2-6-24-19)16-4-1-3-15(11-16)14-26-7-9-27-10-8-26/h1-6,11-12,24H,7-10,14H2,(H2,23,25)
• InChIKey: NZMBFGDRMHZPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(morpholin-4-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(morpholin-4-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(morpholin-4-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1721196
• LogD (pH = 7.4): 2.6031487
• Log P: 2.7802837
• Molar Refractivity: 106.7905 cm^3
• Polarizability: 42.767857 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.01
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 4