3-{[6-(aminomethyl)pyrimidin-4-yl]amino}-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 795318
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(NC(=O)CCNc2ncnc(c2)CN)c2c(ccc1)cccc2
• Canonical SMILES: NCc1ncnc(c1)NCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c19-11-14-10-17(22-12-21-14)20-9-8-18(24)23-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10,12H,8-9,11,19H2,(H,23,24)(H,20,21,22)
• InChIKey: BMFOLYMLSWELDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(aminomethyl)pyrimidin-4-yl]amino}-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-{[6-(aminomethyl)pyrimidin-4-yl]amino}-N-(naphthalen-1-yl)propanamide
• Synonyms: 3-{[6-(aminomethyl)pyrimidin-4-yl]amino}-N-1-naphthylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2096581
• LogD (pH = 7.4): 0.40855336
• Log P: 1.4629861
• Molar Refractivity: 96.6923 cm^3
• Polarizability: 36.876423 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.51
• LOG S: -2.83
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6