5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 545889
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(c(cnc1N)C)NCCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCCNc1nc(N)ncc1C
• InChI: InChI=1S/C14H25N5/c1-11-5-3-7-19(10-11)8-4-6-16-13-12(2)9-17-14(15)18-13/h9,11H,3-8,10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: XNIZGCGQTHJELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.6483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.857581
• LogD (pH = 7.4): -0.55504507
• Log P: 1.7741958
• Molar Refractivity: 82.4153 cm^3
• Polarizability: 29.949312 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -1.84
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5