2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 473544
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(C(=O)NCc2cn(nc2)Cc2ccccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H18N6O/c1-12-15(9-20-17(18)22-12)16(24)19-7-14-8-21-23(11-14)10-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,24)(H2,18,20,22)
• InChIKey: FOTVLGINEJFXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1-benzylpyrazol-4-yl)methyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9799675
• LogD (pH = 7.4): 0.9820615
• Log P: 0.9820883
• Molar Refractivity: 104.0639 cm^3
• Polarizability: 33.882874 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.46
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5