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

• ChemBase ID: 664130
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-16-18(15-21-20(22-16)23(2)3)19(26)25-13-11-24(12-14-25)10-9-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: MNYSMJHDLZQXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.55359066
• LogD (pH = 7.4): 1.9610659
• Log P: 2.1261818
• Molar Refractivity: 105.9779 cm^3
• Polarizability: 39.32469 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.61
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5