2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 765708
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(nc(C(=O)NCC2(CO)CCCC2)cc(n1)C(C)C)N
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)11-7-12(19-14(16)18-11)13(21)17-8-15(9-20)5-3-4-6-15/h7,10,20H,3-6,8-9H2,1-2H3,(H,17,21)(H2,16,18,19)
• InChIKey: HAVXXTRZOSKFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-isopropylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-isopropylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081508
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5010867
• LogD (pH = 7.4): 1.5015923
• Log P: 1.5015988
• Molar Refractivity: 82.0815 cm^3
• Polarizability: 30.772543 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -2.83
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 5