5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 482507
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1CN(CCOC1)C)C
• Canonical SMILES: CN1CCOCC(C1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-10-14-7-12(21(3,18)19)13(16-10)15-6-11-8-17(2)4-5-20-9-11/h7,11H,4-6,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: GHPOIEGPCSCCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669987
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8491702
• LogD (pH = 7.4): -0.7487892
• Log P: -0.6790841
• Molar Refractivity: 83.5086 cm^3
• Polarizability: 31.86526 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -0.67
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4