2-[2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase ID: 616883
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1(c(CN2CCC(c3cc(n[nH]3)C(C)C)CC2)ccc1)c1ncccn1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C20H26N6/c1-15(2)18-13-19(24-23-18)16-6-11-25(12-7-16)14-17-5-3-10-26(17)20-21-8-4-9-22-20/h3-5,8-10,13,15-16H,6-7,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: RYSRSTGQKLYRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC Traditional name: 2-(2-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 2-(2-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57807827
• LogD (pH = 7.4): 2.3470945
• Log P: 3.343751
• Molar Refractivity: 115.0613 cm^3
• Polarizability: 39.468746 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -2.87
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5