5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 663003
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-2-7-22-21-23-14-17(15-24-21)16-25-8-10-26(11-9-25)20-12-18-5-3-4-6-19(18)13-20/h3-6,14-15,20H,2,7-13,16H2,1H3,(H,22,23,24)
• InChIKey: UHXRRBXNSTWSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06800151
• LogD (pH = 7.4): 1.8106383
• Log P: 2.9819362
• Molar Refractivity: 109.0749 cm^3
• Polarizability: 40.98333 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.68
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6