2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide

• ChemBase ID: 545095
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: n1c(nccc1NCC)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C13H22N6O/c1-2-15-12-3-6-16-13(18-12)17-10-4-7-19(8-5-10)9-11(14)20/h3,6,10H,2,4-5,7-9H2,1H3,(H2,14,20)(H2,15,16,17,18)
• InChIKey: BKMMCZUQKNYLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide
• Synonyms: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104685
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3707106
• LogD (pH = 7.4): -1.0015391
• Log P: -0.67680997
• Molar Refractivity: 81.4759 cm^3
• Polarizability: 29.413658 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -1.9
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6