2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile

• ChemBase ID: 569726
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(cc(nc1N)C1(CC1)C)c1cc(c(cc1)OC)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)OC)C1(C)CC1
• InChI: InChI=1S/C20H24N4O/c1-20(7-8-20)18-10-15(16(11-21)19(22)23-18)13-5-6-17(25-4)14(9-13)12-24(2)3/h5-6,9-10H,7-8,12H2,1-4H3,(H2,22,23)
• InChIKey: CEUCRTDIJBSBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1-methylcyclopropyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.543785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65323085
• LogD (pH = 7.4): 2.4360194
• Log P: 3.2753327
• Molar Refractivity: 101.2704 cm^3
• Polarizability: 39.504726 Å^3
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -4.13
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5