1-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 508615
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1c(nccc1c1cnccc1)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H22N6O/c18-16(24)14-4-2-9-23(12-14)10-8-21-17-20-7-5-15(22-17)13-3-1-6-19-11-13/h1,3,5-7,11,14H,2,4,8-10,12H2,(H2,18,24)(H,20,21,22)
• InChIKey: LQEHDCNIBYGFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.18
• LOG S: -2.88
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 93.5386 cm^3
• Polarizability: 36.47153 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.096194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5317276
• LogD (pH = 7.4): -0.7830026
• Log P: 0.45742288