N-(2,3-dihydro-1H-inden-2-yl)-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 528323
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(ncnc(c1)COC)NC1Cc2c(C1)cccc2
• Canonical SMILES: COCc1ncnc(c1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O/c1-19-9-14-8-15(17-10-16-14)18-13-6-11-4-2-3-5-12(11)7-13/h2-5,8,10,13H,6-7,9H2,1H3,(H,16,17,18)
• InChIKey: YUKFPOPRNOLLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.949085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1716564
• LogD (pH = 7.4): 2.1868129
• Log P: 2.1870096
• Molar Refractivity: 76.6219 cm^3
• Polarizability: 28.276804 Å^3
• Polar Surface Area: 47.04 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: 2.49
• LOG S: -2.7
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4