N-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 678906
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2)N)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H25N7O/c1-12(2)11-16(25)21-15-4-8-20-24(15)13-5-9-23(10-6-13)14-3-7-19-17(18)22-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,21,25)(H2,18,19,22)
• InChIKey: CKFZOMRBEGLQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519603
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28220645
• LogD (pH = 7.4): 1.3504484
• Log P: 1.5989645
• Molar Refractivity: 110.428 cm^3
• Polarizability: 36.04687 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: 1.51
• LOG S: -2.99
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5