N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 538761
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1(ncc(c1)CNc1nc(nc(c1)C1CCNCC1)C)Cc1ccccc1
• Canonical SMILES: Cc1nc(NCc2cnn(c2)Cc2ccccc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C21H26N6/c1-16-25-20(19-7-9-22-10-8-19)11-21(26-16)23-12-18-13-24-27(15-18)14-17-5-3-2-4-6-17/h2-6,11,13,15,19,22H,7-10,12,14H2,1H3,(H,23,25,26)
• InChIKey: JVEZYLVDWNHMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.130064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7156279
• LogD (pH = 7.4): 0.25053552
• Log P: 2.7490766
• Molar Refractivity: 121.0057 cm^3
• Polarizability: 40.96401 Å^3
• Polar Surface Area: 67.66 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: 2.53
• LOG S: -3.0
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6