2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 531776
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(c(cc(nc1N)C(C)C)c1c(OCCn2cncc2)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCn1cncc1)C(C)C
• InChI: InChI=1S/C20H21N5O/c1-14(2)18-11-16(17(12-21)20(22)24-18)15-5-3-4-6-19(15)26-10-9-25-8-7-23-13-25/h3-8,11,13-14H,9-10H2,1-2H3,(H2,22,24)
• InChIKey: NXTXPWCYYHGSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{2-[2-(imidazol-1-yl)ethoxy]phenyl}-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.49962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6126904
• LogD (pH = 7.4): 3.0821722
• Log P: 3.1485744
• Molar Refractivity: 101.9694 cm^3
• Polarizability: 39.500668 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.91
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 6