N-(propan-2-yl)-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 552801
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(N2CC(c3[nH]ncc3)CCC2)cc(ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCC(C1)c1ccn[nH]1)C
• InChI: InChI=1S/C15H22N6/c1-11(2)19-14-8-15(17-10-16-14)21-7-3-4-12(9-21)13-5-6-18-20-13/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,20)(H,16,17,19)
• InChIKey: KVEVZFYGSLRSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: N-isopropyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63741225
• LogD (pH = 7.4): 1.8984013
• Log P: 2.0518327
• Molar Refractivity: 87.4678 cm^3
• Polarizability: 31.137617 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.0
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4