N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 859166
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c(nccc1NC)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-20-18-8-9-21-19(23-18)22-16-7-4-10-24(13-16)17-11-14-5-2-3-6-15(14)12-17/h2-3,5-6,8-9,16-17H,4,7,10-13H2,1H3,(H2,20,21,22,23)
• InChIKey: FJYHRRYFLNYGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~4~-methyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92937464
• LogD (pH = 7.4): 1.2232639
• Log P: 2.8655343
• Molar Refractivity: 100.9471 cm^3
• Polarizability: 36.899876 Å^3
• Polar Surface Area: 53.08 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: 2.51
• LOG S: -2.69
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4