N-ethyl-2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-amine

• ChemBase ID: 684918
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: S(=O)(=O)(N1CCN(c2nc(ccn2)NCC)CCC1)C
• Canonical SMILES: CCNc1ccnc(n1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N5O2S/c1-3-13-11-5-6-14-12(15-11)16-7-4-8-17(10-9-16)20(2,18)19/h5-6H,3-4,7-10H2,1-2H3,(H,13,14,15)
• InChIKey: BNGPBICDZWAYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrimidin-4-amine
• Synonyms: N-ethyl-2-[4-(methylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3231534
• LogD (pH = 7.4): -0.25877836
• Log P: -0.110378586
• Molar Refractivity: 81.1405 cm^3
• Polarizability: 30.189783 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.16
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3