5-propyl-4-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 499693
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1(c(CN2CCN(c3ncncc3CCC)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCCc1cncnc1N1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H25N7/c1-2-5-17-14-21-16-24-19(17)26-12-10-25(11-13-26)15-18-6-3-9-27(18)20-22-7-4-8-23-20/h3-4,6-9,14,16H,2,5,10-13,15H2,1H3
• InChIKey: DTQLOYDBHIKUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-4-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-propyl-4-(4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 5-propyl-4-{4-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8511362
• LogD (pH = 7.4): 3.2337475
• Log P: 3.3631837
• Molar Refractivity: 118.6105 cm^3
• Polarizability: 40.246544 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -2.5
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6