2-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase ID: 520797
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(C(=O)N2CC(N(CC2)C)CCO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H23N5O2/c1-22-8-9-23(12-14(22)7-10-24)17(25)15-11-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H2,19,20,21)
• InChIKey: LKKKBPHBESOCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1-methylpiperazin-2-yl]ethanol
• Synonyms: 2-{4-[(2-amino-4-phenyl-5-pyrimidinyl)carbonyl]-1-methyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558391
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0498352
• LogD (pH = 7.4): 0.34733045
• Log P: 0.507408
• Molar Refractivity: 97.8827 cm^3
• Polarizability: 37.772964 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.61
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4