N-[2-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 450374
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(ncc(CN2C(CCNC(=O)C)CCCC2)cn1)N(C)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-13(22)17-8-7-15-6-4-5-9-21(15)12-14-10-18-16(19-11-14)20(2)3/h10-11,15H,4-9,12H2,1-3H3,(H,17,22)
• InChIKey: DCTBMYRYWIQVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7579297
• LogD (pH = 7.4): 0.012014803
• Log P: 0.76991785
• Molar Refractivity: 89.7108 cm^3
• Polarizability: 33.78036 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -1.93
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6