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

• ChemBase ID: 731499
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CCN(c3nccnc3)CC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H31N7/c1-3-4-19-24-17(2)15-20(25-19)27-9-5-18(6-10-27)26-11-13-28(14-12-26)21-16-22-7-8-23-21/h7-8,15-16,18H,3-6,9-14H2,1-2H3
• InChIKey: NXOYSRUFGRLDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-propyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-methyl-2-propyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 4-methyl-2-propyl-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): -0.7943672
• LogD (pH = 7.4): 2.0695
• Log P: 2.670049
• Molar Refractivity: 113.9076 cm^3
• Polarizability: 42.46935 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -3.02
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5