4-(4-methylphenyl)-5-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 755718
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(c(cnc(n1)NCCN1CCCC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCCC2)ncc1c1ccncc1
• InChI: InChI=1S/C22H25N5/c1-17-4-6-19(7-5-17)21-20(18-8-10-23-11-9-18)16-25-22(26-21)24-12-15-27-13-2-3-14-27/h4-11,16H,2-3,12-15H2,1H3,(H,24,25,26)
• InChIKey: NFKYNLRNDMIVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-5-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methylphenyl)-5-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(4-methylphenyl)-5-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5198044
• LogD (pH = 7.4): 2.2631788
• Log P: 3.6017916
• Molar Refractivity: 111.2069 cm^3
• Polarizability: 44.417202 Å^3
• Polar Surface Area: 53.94 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: 3.89
• LOG S: -4.14
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6