2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase ID: 540018
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c(nc(cc1C(=O)NCc1c(nccc1)N(C)C)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-11(2)8-13-9-14(22-17(18)21-13)16(24)20-10-12-6-5-7-19-15(12)23(3)4/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H2,18,21,22)
• InChIKey: PWNKVGXTLWTBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-isobutylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070755
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.386027
• LogD (pH = 7.4): 2.1040785
• Log P: 2.132558
• Molar Refractivity: 96.5376 cm^3
• Polarizability: 35.171745 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.9
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6