N-cyclopropyl-2-{4-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}acetamide

• ChemBase ID: 436958
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(nc(cc(n1)C)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H25N5O/c1-11-9-12(2)18-16(17-11)20-14-5-7-21(8-6-14)10-15(22)19-13-3-4-13/h9,13-14H,3-8,10H2,1-2H3,(H,19,22)(H,17,18,20)
• InChIKey: NEKGVDPQIBROKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{4-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}acetamide
• Synonyms: N-cyclopropyl-2-{4-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8738168
• LogD (pH = 7.4): -0.32974464
• Log P: -0.14887263
• Molar Refractivity: 87.5109 cm^3
• Polarizability: 32.90514 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.32
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5