N-(2-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)-3-methylbut-2-enamide

• ChemBase ID: 555509
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(ncc(CN2CC(CCNC(=O)C=C(C)C)CCC2)cn1)N
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)8-16(23)19-6-5-14-4-3-7-22(11-14)12-15-9-20-17(18)21-10-15/h8-10,14H,3-7,11-12H2,1-2H3,(H,19,23)(H2,18,20,21)
• InChIKey: HQCLZOCSHVDVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-(2-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)-3-methylbut-2-enamide
• Synonyms: N-(2-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4771391
• LogD (pH = 7.4): 0.297023
• Log P: 1.1624753
• Molar Refractivity: 94.7592 cm^3
• Polarizability: 35.37964 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.04
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6