N,2-dimethyl-6-(piperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 518031
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C16H24N6/c1-12-20-15(14-3-6-17-7-4-14)9-16(21-12)22(2)8-5-13-10-18-19-11-13/h9-11,14,17H,3-8H2,1-2H3,(H,18,19)
• InChIKey: HQXWDZVFXRVDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-6-(piperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-6-(piperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• Synonyms: N,2-dimethyl-6-piperidin-4-yl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5403365
• LogD (pH = 7.4): -0.59013003
• Log P: 1.9077399
• Molar Refractivity: 90.1669 cm^3
• Polarizability: 33.213684 Å^3
• Polar Surface Area: 69.73 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: 1.23
• LOG S: -1.43
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5