5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 498127
• Molecular Formular: C22H34N4
• Molecular Mass: 354.53216
• Monoisotopic Mass: 354.27834711
• SMILES: C12(N3CCN(Cc4cnc(nc4)C(C)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(c1ncc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C22H34N4/c1-16(2)21-23-13-20(14-24-21)15-25-3-5-26(6-4-25)22-10-17-7-18(11-22)9-19(8-17)12-22/h13-14,16-19H,3-12,15H2,1-2H3
• InChIKey: JWTCNMKQTTZHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-isopropylpyrimidine
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14407557
• LogD (pH = 7.4): 1.0517321
• Log P: 3.4070127
• Molar Refractivity: 106.7577 cm^3
• Polarizability: 41.760696 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.84
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4