N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine

• ChemBase ID: 500619
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(c(nccn1)N(C)C)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1nccnc1N(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H25N5/c1-21(2)17-18(20-11-10-19-17)22(3)13-15-9-12-23(14-15)16-7-5-4-6-8-16/h4-8,10-11,15H,9,12-14H2,1-3H3
• InChIKey: GDBQMSBGUWRPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine
• IUPAC Traditional name: N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine
• Synonyms: N,N,N'-trimethyl-N'-[(1-phenyl-3-pyrrolidinyl)methyl]-2,3-pyrazinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7662625
• LogD (pH = 7.4): 2.9161334
• Log P: 2.918419
• Molar Refractivity: 97.2962 cm^3
• Polarizability: 35.55775 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -4.48
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5