4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase ID: 343759
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c1(nc(C2CCCC2)ccn1)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Nc1nccc(n1)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4/c1-13(11-14-5-4-9-18-12-14)20-17-19-10-8-16(21-17)15-6-2-3-7-15/h4-5,8-10,12-13,15H,2-3,6-7,11H2,1H3,(H,19,20,21)
• InChIKey: KNIKGBNVDLFKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-(1-methyl-2-pyridin-3-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9475477
• LogD (pH = 7.4): 3.2087495
• Log P: 3.2136402
• Molar Refractivity: 85.6843 cm^3
• Polarizability: 32.224678 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -2.71
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5