N-{4-[2-amino-3-cyano-5-methyl-6-(propan-2-yl)pyridin-4-yl]phenyl}acetamide

• ChemBase ID: 835475
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c(nc(c(c1c1ccc(NC(=O)C)cc1)C)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)NC(=O)C)C)C(C)C
• InChI: InChI=1S/C18H20N4O/c1-10(2)17-11(3)16(15(9-19)18(20)22-17)13-5-7-14(8-6-13)21-12(4)23/h5-8,10H,1-4H3,(H2,20,22)(H,21,23)
• InChIKey: BGXJRQMYFZHLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-amino-3-cyano-5-methyl-6-(propan-2-yl)pyridin-4-yl]phenyl}acetamide
• IUPAC Traditional name: N-[4-(2-amino-3-cyano-6-isopropyl-5-methylpyridin-4-yl)phenyl]acetamide
• Synonyms: N-[4-(2-amino-3-cyano-6-isopropyl-5-methylpyridin-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1192942
• LogD (pH = 7.4): 3.1500437
• Log P: 3.1504505
• Molar Refractivity: 93.4699 cm^3
• Polarizability: 35.454567 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -4.96
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 3