6-(2-aminoethyl)-2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 688822
• Molecular Formular: C13H23N5
• Molecular Mass: 249.35522
• Monoisotopic Mass: 249.19534576
• SMILES: n1c(cc(nc1C)CCN)NCCN1CCCC1
• Canonical SMILES: NCCc1cc(NCCN2CCCC2)nc(n1)C
• InChI: InChI=1S/C13H23N5/c1-11-16-12(4-5-14)10-13(17-11)15-6-9-18-7-2-3-8-18/h10H,2-9,14H2,1H3,(H,15,16,17)
• InChIKey: LZZQQLUUSBTIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.71717
• LogD (pH = 7.4): -2.855346
• Log P: 0.5956665
• Molar Refractivity: 76.0647 cm^3
• Polarizability: 28.416506 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: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -0.53
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6