4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase ID: 464357
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(nc(cc(n1)C)C)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H24N4/c1-14-10-15(2)21-18(20-14)19-12-16-6-5-7-17(11-16)13-22-8-3-4-9-22/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: LPEPRSRZNLHCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9438305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93690604
• LogD (pH = 7.4): 0.66419125
• Log P: 2.5357072
• Molar Refractivity: 92.7414 cm^3
• Polarizability: 34.657005 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.27
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5