4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine

• ChemBase ID: 679601
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: N1(C2(CNc3nc(ccn3)C)CCCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1nccc(n1)C
• InChI: InChI=1S/C17H29N5/c1-15-6-9-18-16(20-15)19-14-17(7-4-3-5-8-17)22-12-10-21(2)11-13-22/h6,9H,3-5,7-8,10-14H2,1-2H3,(H,18,19,20)
• InChIKey: RUZKYKANRBJBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine
• Synonyms: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1278322
• LogD (pH = 7.4): 0.5717425
• Log P: 1.9214731
• Molar Refractivity: 92.4266 cm^3
• Polarizability: 35.14071 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -1.99
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4