N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 556704
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(nccc1NC)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C14H25N5/c1-12-6-4-5-9-19(12)11-10-18(3)14-16-8-7-13(15-2)17-14/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16,17)
• InChIKey: CQZPUYVQCBICBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~4~-dimethyl-N~2~-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 30.025833 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4255284
• LogD (pH = 7.4): 0.7026095
• Log P: 2.1893866
• Molar Refractivity: 82.1841 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.0