N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 314845
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(nc(cc(n1)C)NC)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)C2Cc3c(C2)cccc3)nc(c1)C
• InChI: InChI=1S/C20H27N5/c1-14-10-19(21-2)24-20(22-14)23-17-8-5-9-25(13-17)18-11-15-6-3-4-7-16(15)12-18/h3-4,6-7,10,17-18H,5,8-9,11-13H2,1-2H3,(H2,21,22,23,24)
• InChIKey: XBIRUZHLZAUBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~4~,6-dimethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.019478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3893125
• LogD (pH = 7.4): 1.2688056
• Log P: 2.9969044
• Molar Refractivity: 105.5386 cm^3
• Polarizability: 38.664684 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: 2.97
• LOG S: -3.19
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4