N4,N4-dimethyl-N6-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase ID: 749374
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(cc(ncn1)NCCc1ncccc1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)NCCc1ccccn1)C
• InChI: InChI=1S/C13H17N5/c1-18(2)13-9-12(16-10-17-13)15-8-6-11-5-3-4-7-14-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,16,17)
• InChIKey: KOPKWRWLBGWSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4-dimethyl-N6-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4,N4-dimethyl-N6-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• Synonyms: N,N-dimethyl-N'-(2-pyridin-2-ylethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07733456
• LogD (pH = 7.4): 1.4589521
• Log P: 1.6447579
• Molar Refractivity: 74.6046 cm^3
• Polarizability: 26.792252 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -1.39
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5