[3-(4-cyclopentylpyrimidin-2-yl)phenyl]methanamine

• ChemBase ID: 679781
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: n1c(c2cc(CN)ccc2)nccc1C1CCCC1
• Canonical SMILES: NCc1cccc(c1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H19N3/c17-11-12-4-3-7-14(10-12)16-18-9-8-15(19-16)13-5-1-2-6-13/h3-4,7-10,13H,1-2,5-6,11,17H2
• InChIKey: WPLOJZGJYDSVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-cyclopentylpyrimidin-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(4-cyclopentylpyrimidin-2-yl)phenyl]methanamine
• Synonyms: 1-[3-(4-cyclopentylpyrimidin-2-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1690946
• LogD (pH = 7.4): 1.3816993
• Log P: 3.2865899
• Molar Refractivity: 87.7995 cm^3
• Polarizability: 30.629244 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -2.72
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3