2-amino-N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase ID: 420075
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cc(CC(C)C)nc(n1)N)C
• InChI: InChI=1S/C16H24N6O/c1-5-11(4)22-14(6-7-18-22)21-15(23)13-9-12(8-10(2)3)19-16(17)20-13/h6-7,9-11H,5,8H2,1-4H3,(H,21,23)(H2,17,19,20)
• InChIKey: LQXFABWYZICBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylpropyl)-N-[2-(sec-butyl)pyrazol-3-yl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(1-sec-butyl-1H-pyrazol-5-yl)-6-isobutylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.316336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7537704
• LogD (pH = 7.4): 2.7538745
• Log P: 2.753881
• Molar Refractivity: 102.7463 cm^3
• Polarizability: 33.69351 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.03
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6