2-methyl-4-(propan-2-yl)-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 784757
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(N2CCN(c3nccnc3)CC2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H31N7/c1-16(2)19-14-20(25-17(3)24-19)27-8-4-18(5-9-27)26-10-12-28(13-11-26)21-15-22-6-7-23-21/h6-7,14-16,18H,4-5,8-13H2,1-3H3
• InChIKey: UDQXXHOYFIPWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(propan-2-yl)-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-isopropyl-2-methyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 4-isopropyl-2-methyl-6-[4-(4-pyrazin-2-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.56284857
• LogD (pH = 7.4): 2.2083075
• Log P: 2.7864714
• Molar Refractivity: 113.8811 cm^3
• Polarizability: 42.468826 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -2.87
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4