4-(propan-2-yl)-N-[4-(pyrrolidin-1-yl)butyl]pyrimidin-2-amine

• ChemBase ID: 489816
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: n1c(nccc1C(C)C)NCCCCN1CCCC1
• Canonical SMILES: CC(c1ccnc(n1)NCCCCN1CCCC1)C
• InChI: InChI=1S/C15H26N4/c1-13(2)14-7-9-17-15(18-14)16-8-3-4-10-19-11-5-6-12-19/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,16,17,18)
• InChIKey: OKUHWXUQFGLOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-N-[4-(pyrrolidin-1-yl)butyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-N-[4-(pyrrolidin-1-yl)butyl]pyrimidin-2-amine
• Synonyms: 4-isopropyl-N-(4-pyrrolidin-1-ylbutyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.030062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88999575
• LogD (pH = 7.4): 0.06129878
• Log P: 2.5779562
• Molar Refractivity: 81.7251 cm^3
• Polarizability: 30.659603 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.04
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7