N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 625500
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1c(c(cnc1NCc1c(N2CCCCCCC2)nccc1)C)N
• Canonical SMILES: Cc1cnc(nc1N)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H26N6/c1-14-12-21-18(23-16(14)19)22-13-15-8-7-9-20-17(15)24-10-5-3-2-4-6-11-24/h7-9,12H,2-6,10-11,13H2,1H3,(H3,19,21,22,23)
• InChIKey: WHRXRUKWDGPOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-azocan-1-ylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4966946
• LogD (pH = 7.4): 3.2403407
• Log P: 3.429058
• Molar Refractivity: 101.459 cm^3
• Polarizability: 36.41278 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.42
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4