2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide

• ChemBase ID: 359299
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: n1c(nc(cc1C(=O)NCC1(CC1)Cn1nccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H18N6O/c1-10-7-11(19-13(15)18-10)12(21)16-8-14(3-4-14)9-20-6-2-5-17-20/h2,5-7H,3-4,8-9H2,1H3,(H,16,21)(H2,15,18,19)
• InChIKey: FQMAHQVUNCIFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28736943
• LogD (pH = 7.4): 0.28860644
• Log P: 0.2886223
• Molar Refractivity: 90.3782 cm^3
• Polarizability: 29.202816 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: 0.63
• LOG S: -1.83
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5