N-(1-hydroxyhexan-2-yl)-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 571424
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: C(=O)(c1cnc(nc1)NC)NC(CO)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1cnc(nc1)NC)CO
• InChI: InChI=1S/C12H20N4O2/c1-3-4-5-10(8-17)16-11(18)9-6-14-12(13-2)15-7-9/h6-7,10,17H,3-5,8H2,1-2H3,(H,16,18)(H,13,14,15)
• InChIKey: YSRWOUOIKVBVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxyhexan-2-yl)-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-hydroxyhexan-2-yl)-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(hydroxymethyl)pentyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41365242
• LogD (pH = 7.4): 0.41374734
• Log P: 0.4137487
• Molar Refractivity: 71.2743 cm^3
• Polarizability: 26.061127 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -2.62
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7