{5-methyl-7-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 445498
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(N2CCCC2)nccn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccnc1N1CCCC1
• InChI: InChI=1S/C18H22N4O/c1-12-8-13-10-14(11-19)23-17(13)15(9-12)16-18(21-5-4-20-16)22-6-2-3-7-22/h4-5,8-9,14H,2-3,6-7,10-11,19H2,1H3
• InChIKey: LCLDVKPFIKRZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methyl-7-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-methyl-7-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: 1-[5-methyl-7-(3-pyrrolidin-1-ylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6278531
• LogD (pH = 7.4): 0.45753592
• Log P: 2.3376975
• Molar Refractivity: 91.2255 cm^3
• Polarizability: 35.966305 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.25
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3