N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 694304
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(nc(c(cn1)c1cncnc1)c1ccc(cc1)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1cncnc1)C
• InChI: InChI=1S/C21H24N6/c1-15-4-6-16(7-5-15)20-19(17-10-22-14-23-11-17)12-24-21(25-20)27-9-8-18(13-27)26(2)3/h4-7,10-12,14,18H,8-9,13H2,1-3H3
• InChIKey: JGWXAIXHTBIBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• Synonyms: N,N-dimethyl-1-[4-(4-methylphenyl)-5,5'-bipyrimidin-2-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10462156
• LogD (pH = 7.4): 1.5092477
• Log P: 3.073624
• Molar Refractivity: 109.2885 cm^3
• Polarizability: 43.487602 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -2.77
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4