N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 640021
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: c1(nc(c(cn1)C(Nc1nc(nc(c1)C)N)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H29N7/c1-13-11-17(25-18(20)22-13)23-14(2)16-12-21-19(24-15(16)3)26-9-7-5-4-6-8-10-26/h11-12,14H,4-10H2,1-3H3,(H3,20,22,23,25)
• InChIKey: CITACLMJCMNLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.027514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1118027
• LogD (pH = 7.4): 2.2229264
• Log P: 2.9734426
• Molar Refractivity: 108.4733 cm^3
• Polarizability: 39.127922 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.44
• LOG S: -5.58
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4