4-cyclopentyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine

• ChemBase ID: 830892
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c12nc(cn1cccn2)C(Nc1nc(C2CCCC2)ccn1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H22N6/c1-2-14(16-12-24-11-5-9-20-18(24)23-16)21-17-19-10-8-15(22-17)13-6-3-4-7-13/h5,8-14H,2-4,6-7H2,1H3,(H,19,21,22)
• InChIKey: HGNIMSRLLBDMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.13
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7203734
• LogD (pH = 7.4): 2.7327242
• Log P: 2.7328842
• Molar Refractivity: 95.8947 cm^3
• Polarizability: 35.27206 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.612598
• H Acceptors: 5