5-propyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase ID: 713644
• Molecular Formular: C22H27N7
• Molecular Mass: 389.49668
• Monoisotopic Mass: 389.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2ncncc2CCC)cccn1
• Canonical SMILES: CCCc1cncnc1NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H27N7/c1-2-6-18-15-23-17-27-21(18)26-16-19-7-5-10-25-22(19)29-13-11-28(12-14-29)20-8-3-4-9-24-20/h3-5,7-10,15,17H,2,6,11-14,16H2,1H3,(H,23,26,27)
• InChIKey: UVLQDBOWEFLKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-propyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• Synonyms: 5-propyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.130535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1365886
• LogD (pH = 7.4): 3.7764158
• Log P: 3.8438568
• Molar Refractivity: 119.3758 cm^3
• Polarizability: 43.26822 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.51
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 7