2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-N-methylpentanamide

• ChemBase ID: 662040
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: n1c(cc(nc1N)C(C)C)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)Nc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H23N5O/c1-5-6-9(12(19)15-4)16-11-7-10(8(2)3)17-13(14)18-11/h7-9H,5-6H2,1-4H3,(H,15,19)(H3,14,16,17,18)
• InChIKey: MPZXPYNIOAQANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-N-methylpentanamide
• IUPAC Traditional name: 2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-N-methylpentanamide
• Synonyms: N~2~-(2-amino-6-isopropylpyrimidin-4-yl)-N~1~-methylnorvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245645
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.016008427
• LogD (pH = 7.4): 1.2969601
• Log P: 1.7722956
• Molar Refractivity: 78.0913 cm^3
• Polarizability: 28.528536 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.84
• LOG S: -2.19
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6