6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase ID: 593625
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(nc(cc1NC1CCN(Cc2ncccc2)CC1)C)N
• Canonical SMILES: Cc1cc(NC2CCN(CC2)Cc2ccccn2)nc(n1)N
• InChI: InChI=1S/C16H22N6/c1-12-10-15(21-16(17)19-12)20-13-5-8-22(9-6-13)11-14-4-2-3-7-18-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H3,17,19,20,21)
• InChIKey: PKPOVXNDOMABFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.900661
• LogD (pH = 7.4): -0.2992498
• Log P: 0.7132801
• Molar Refractivity: 89.8521 cm^3
• Polarizability: 33.11679 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: 0.32
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4