N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 607095
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1c(cc(nc1)COC)NCCC1=CCCCC1
• Canonical SMILES: COCc1ncnc(c1)NCCC1=CCCCC1
• InChI: InChI=1S/C14H21N3O/c1-18-10-13-9-14(17-11-16-13)15-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,15,16,17)
• InChIKey: VNXQAHQRDIZGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1331062
• LogD (pH = 7.4): 2.1493275
• Log P: 2.1495385
• Molar Refractivity: 75.5475 cm^3
• Polarizability: 27.805258 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.16
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6