6-(methoxymethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 334371
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-11-13-5-3-4-6-14(13)21-15(11)8-17-16-7-12(9-20-2)18-10-19-16/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: GGSPKUBDCPYFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.114042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3767104
• LogD (pH = 7.4): 2.3910527
• Log P: 2.3912387
• Molar Refractivity: 82.6469 cm^3
• Polarizability: 31.617937 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -2.85
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5