2-methyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-4,6-diamine

• ChemBase ID: 670959
• Molecular Formular: C13H23N5
• Molecular Mass: 249.35522
• Monoisotopic Mass: 249.19534576
• SMILES: n1c(nc(cc1NCCCCN1CCCC1)N)C
• Canonical SMILES: Nc1cc(NCCCCN2CCCC2)nc(n1)C
• InChI: InChI=1S/C13H23N5/c1-11-16-12(14)10-13(17-11)15-6-2-3-7-18-8-4-5-9-18/h10H,2-9H2,1H3,(H3,14,15,16,17)
• InChIKey: RQMZWBGOTKLZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-4,6-diamine
• Synonyms: 2-methyl-N-(4-pyrrolidin-1-ylbutyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.315402
• LogD (pH = 7.4): -2.0729349
• Log P: 1.5079128
• Molar Refractivity: 77.938 cm^3
• Polarizability: 28.103613 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -0.65
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6