1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}azepan-4-amine

• ChemBase ID: 816946
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(ncc(CN2CCC(N)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: NC1CCCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H24N4/c1-14-5-2-3-7-17(14)18-20-11-15(12-21-18)13-22-9-4-6-16(19)8-10-22/h2-3,5,7,11-12,16H,4,6,8-10,13,19H2,1H3
• InChIKey: YVSXLBBSPUUPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}azepan-4-amine
• Synonyms: 1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.98024
• LogD (pH = 7.4): -0.8390504
• Log P: 2.5397003
• Molar Refractivity: 101.7437 cm^3
• Polarizability: 35.843967 Å^3
• Polar Surface Area: 55.04 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: 2.35
• LOG S: -2.36
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3