N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 486593
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1c(c(cnc1NC1CN(Cc2cnccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)NC1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H26N6/c1-14-10-20-18(22-17(14)23(2)3)21-16-7-5-9-24(13-16)12-15-6-4-8-19-11-15/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: BCRAVTICFYQMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32046577
• LogD (pH = 7.4): 1.8141911
• Log P: 2.4082322
• Molar Refractivity: 100.3314 cm^3
• Polarizability: 36.80085 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -1.79
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5