N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 315458
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1C)N(C)C)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-14-8-6-7-9-18(14)24-10-11-25(15(2)13-24)19(26)17-12-21-20(23(4)5)22-16(17)3/h6-9,12,15H,10-11,13H2,1-5H3
• InChIKey: AQOIQQYJAPGOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9247432
• LogD (pH = 7.4): 2.9340446
• Log P: 2.934164
• Molar Refractivity: 106.5688 cm^3
• Polarizability: 38.938858 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3