4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase ID: 611804
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: c1(c2c(N(C)C)cccc2)nc(nc2c1CCC2)N
• Canonical SMILES: Nc1nc2CCCc2c(n1)c1ccccc1N(C)C
• InChI: InChI=1S/C15H18N4/c1-19(2)13-9-4-3-6-11(13)14-10-7-5-8-12(10)17-15(16)18-14/h3-4,6,9H,5,7-8H2,1-2H3,(H2,16,17,18)
• InChIKey: OWBSILDIPFQQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• Synonyms: 4-[2-(dimethylamino)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.384317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8762863
• LogD (pH = 7.4): 2.9217083
• Log P: 2.9223166
• Molar Refractivity: 79.0189 cm^3
• Polarizability: 30.118364 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.55
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2