N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 740145
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)N)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)c1ncnc(c1)N)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)9-17(25)22-15-3-6-21-24(15)13-4-7-23(8-5-13)16-10-14(18)19-11-20-16/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,22,25)(H2,18,19,20)
• InChIKey: WHKFUQFZXXDEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.024519239
• LogD (pH = 7.4): 1.2973043
• Log P: 1.5146359
• Molar Refractivity: 110.7955 cm^3
• Polarizability: 36.042892 Å^3
• Polar Surface Area: 101.96 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: 1.48
• LOG S: -2.97
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5