2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 650035
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1c(nc(cc1C(=O)NCC1=CCCCC1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C13H18N4O/c1-9-7-11(17-13(14)16-9)12(18)15-8-10-5-3-2-4-6-10/h5,7H,2-4,6,8H2,1H3,(H,15,18)(H2,14,16,17)
• InChIKey: NFKGQVYMUUGCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-6-methylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2766914
• LogD (pH = 7.4): 1.277776
• Log P: 1.27779
• Molar Refractivity: 72.0813 cm^3
• Polarizability: 26.211966 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.12
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3