2-methyl-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 793888
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: n12c(nc(cc1NCc1ncncc1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCc1ccncn1)cc(n2)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-13-9-18-22-16(14-5-3-2-4-6-14)10-17(24(18)23-13)20-11-15-7-8-19-12-21-15/h2-10,12,20H,11H2,1H3
• InChIKey: JNBHHIXXOOJIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2-methyl-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2-methyl-5-phenyl-N-(4-pyrimidinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2615776
• LogD (pH = 7.4): 2.2619178
• Log P: 2.2619224
• Molar Refractivity: 103.3311 cm^3
• Polarizability: 35.892326 Å^3
• Polar Surface Area: 68.0 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: 1.93
• LOG S: -3.15
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 4