N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 501217
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c(nccc1c1cnccc1)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-27-19-8-6-18(7-9-19)22(11-2-3-12-22)16-25-21-24-14-10-20(26-21)17-5-4-13-23-15-17/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,24,25,26)
• InChIKey: GDYYNXINGOAIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0138006
• LogD (pH = 7.4): 4.040205
• Log P: 4.040551
• Molar Refractivity: 107.5697 cm^3
• Polarizability: 42.119545 Å^3
• Polar Surface Area: 59.93 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: 4.18
• LOG S: -6.12
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6