6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 702945
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c(nc(cc1NCCCN1CCOCC1)C)N
• Canonical SMILES: Cc1cc(NCCCN2CCOCC2)nc(n1)N
• InChI: InChI=1S/C12H21N5O/c1-10-9-11(16-12(13)15-10)14-3-2-4-17-5-7-18-8-6-17/h9H,2-8H2,1H3,(H3,13,14,15,16)
• InChIKey: YWQKPDJJLJQWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.049036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.485003
• LogD (pH = 7.4): -1.0086235
• Log P: -0.04169484
• Molar Refractivity: 74.4265 cm^3
• Polarizability: 26.96876 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: 0.1
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5