2-amino-N-[3-(1H-imidazol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 533287
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCCn1cncc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H18N6O/c18-17-21-11-14(15(22-17)13-5-2-1-3-6-13)16(24)20-7-4-9-23-10-8-19-12-23/h1-3,5-6,8,10-12H,4,7,9H2,(H,20,24)(H2,18,21,22)
• InChIKey: NEWGZDMKRLSKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(1H-imidazol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(imidazol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[3-(1H-imidazol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4397783
• LogD (pH = 7.4): 0.905193
• Log P: 0.9738742
• Molar Refractivity: 92.9139 cm^3
• Polarizability: 35.39775 Å^3
• Polar Surface Area: 98.72 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: 0.67
• LOG S: -2.12
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6