N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 589397
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C21H23N7/c1-3-11-28-16(2)18(14-25-28)19-8-9-23-21(26-19)24-13-17-6-4-5-7-20(17)27-12-10-22-15-27/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: FIIJLAQYDOEZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7513711
• LogD (pH = 7.4): 3.1963587
• Log P: 3.2287645
• Molar Refractivity: 133.513 cm^3
• Polarizability: 43.196644 Å^3
• Polar Surface Area: 73.45 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: 3.13
• LOG S: -4.59
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7