N-(cyclohex-1-en-1-ylmethyl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 390127
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(C(=O)NCC2=CCCCC2)cnc(nc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H21N3O/c1-11(2)14-16-9-13(10-17-14)15(19)18-8-12-6-4-3-5-7-12/h6,9-11H,3-5,7-8H2,1-2H3,(H,18,19)
• InChIKey: DYNUYKAIWNQDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-isopropylpyrimidine-5-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-2-isopropylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4690704
• LogD (pH = 7.4): 2.469078
• Log P: 2.4690788
• Molar Refractivity: 77.0412 cm^3
• Polarizability: 28.741562 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.21
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4