N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 563860
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: C(=O)(c1c(nc(nc1)C)C)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1C)C)C1CCCC1
• InChI: InChI=1S/C15H21N3O/c1-4-9-18(13-7-5-6-8-13)15(19)14-10-16-12(3)17-11(14)2/h4,10,13H,1,5-9H2,2-3H3
• InChIKey: ICVJTNFQWMEUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-allyl-N-cyclopentyl-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0111554
• LogD (pH = 7.4): 2.0114038
• Log P: 2.011407
• Molar Refractivity: 76.3859 cm^3
• Polarizability: 28.664783 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -2.62
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4