1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 506149
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: n1(c2ncccn2)c(ccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CC(NCc2cccn2c2ncccn2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5/c1-2-7-19-15-22(14-18(19)6-1)27-12-3-8-20(17-27)26-16-21-9-4-13-28(21)23-24-10-5-11-25-23/h1-2,4-7,9-11,13,20,22,26H,3,8,12,14-17H2
• InChIKey: PGLDWTSYVUVFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27781785
• LogD (pH = 7.4): 1.8068545
• Log P: 3.765389
• Molar Refractivity: 123.1239 cm^3
• Polarizability: 43.48791 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -3.85
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5