N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 703318
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: n1(c(ncc1)CNc1nc(ccn1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C16H17N5/c1-13-7-8-18-16(20-13)19-11-15-17-9-10-21(15)12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19,20)
• InChIKey: GUBCGGFNGOJUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-4-methylpyrimidin-2-amine
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4216375
• LogD (pH = 7.4): 1.9442954
• Log P: 1.9599885
• Molar Refractivity: 83.8573 cm^3
• Polarizability: 31.04507 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.0
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5