5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 778036
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)N)CC1)Cc1ccccc1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c21-20-22-11-16(12-23-20)14-26-8-6-17(7-9-26)19-18(13-24-25-19)10-15-4-2-1-3-5-15/h1-5,11-13,17H,6-10,14H2,(H,24,25)(H2,21,22,23)
• InChIKey: UHDXGZDZCPNIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0049909377
• LogD (pH = 7.4): 1.742448
• Log P: 2.3502069
• Molar Refractivity: 106.0761 cm^3
• Polarizability: 39.20543 Å^3
• Polar Surface Area: 83.72 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: 1.49
• LOG S: -2.0
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5