4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase ID: 452449
• Molecular Formular: C16H28N6O2S
• Molecular Mass: 368.49752
• Monoisotopic Mass: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2C)CC)N)CCC1)N1CCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H28N6O2S/c1-3-14-13(2)15(19-16(17)18-14)20-7-6-10-22(12-11-20)25(23,24)21-8-4-5-9-21/h3-12H2,1-2H3,(H2,17,18,19)
• InChIKey: CUWZXLBBALVRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• Synonyms: 4-ethyl-5-methyl-6-[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.78144
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7448113
• LogD (pH = 7.4): 0.5627087
• Log P: 0.97353196
• Molar Refractivity: 101.2672 cm^3
• Polarizability: 38.18164 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.69
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2