6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 861057
• Molecular Formular: C14H26N6
• Molecular Mass: 278.39644
• Monoisotopic Mass: 278.22189486
• SMILES: n1c(N2CCC(C(N(C)C)C)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C14H26N6/c1-10(19(3)4)11-5-7-20(8-6-11)13-9-12(16-2)17-14(15)18-13/h9-11H,5-8H2,1-4H3,(H3,15,16,17,18)
• InChIKey: OSBBKYSNYKZRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine
• Synonyms: 6-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-N~4~-methyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.061245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3277016
• LogD (pH = 7.4): -1.3661381
• Log P: 1.5733144
• Molar Refractivity: 87.306 cm^3
• Polarizability: 31.161417 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -2.49
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4