N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 536240
• Molecular Formular: C11H19N5O2S
• Molecular Mass: 285.36586
• Monoisotopic Mass: 285.12594587
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCNS(=O)(=O)C
• Canonical SMILES: C=CCc1c(NCCNS(=O)(=O)C)nc(nc1C)N
• InChI: InChI=1S/C11H19N5O2S/c1-4-5-9-8(2)15-11(12)16-10(9)13-6-7-14-19(3,17)18/h4,14H,1,5-7H2,2-3H3,(H3,12,13,15,16)
• InChIKey: FBICWBWNKPUHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• Synonyms: N-{2-[(5-allyl-2-amino-6-methylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465509
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.111976
• LogD (pH = 7.4): -0.93392897
• Log P: -0.28632632
• Molar Refractivity: 77.7494 cm^3
• Polarizability: 28.749361 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -1.71
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6