N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine

• ChemBase ID: 665031
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(ncc(c1C)C(NC1CCCC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCCC1
• InChI: InChI=1S/C17H22N4/c1-12(20-15-5-3-4-6-15)16-11-19-17(21-13(16)2)14-7-9-18-10-8-14/h7-12,15,20H,3-6H2,1-2H3
• InChIKey: JNMLTRBNHSULAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine
• IUPAC Traditional name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopentanamine
• Synonyms: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69028026
• LogD (pH = 7.4): 0.5614819
• Log P: 2.575805
• Molar Refractivity: 94.648 cm^3
• Polarizability: 33.395428 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.21
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4