5-{[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine

• ChemBase ID: 366418
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C18H17N7/c1-24(12-13-10-20-18(19)21-11-13)17-9-15(14-5-3-2-4-6-14)23-16-7-8-22-25(16)17/h2-11H,12H2,1H3,(H2,19,20,21)
• InChIKey: DTDPRTRLVPTMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58009
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.531776
• LogD (pH = 7.4): 2.5341754
• Log P: 2.534206
• Molar Refractivity: 108.143 cm^3
• Polarizability: 37.10271 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.5
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4