N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 350937
• Molecular Formular: C11H19N5O2S
• Molecular Mass: 285.36586
• Monoisotopic Mass: 285.12594587
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H19N5O2S/c1-12-10-4-5-13-11(15-10)14-6-9-19(17,18)16-7-2-3-8-16/h4-5H,2-3,6-9H2,1H3,(H2,12,13,14,15)
• InChIKey: RLNYXPDHQGGNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7300106
• LogD (pH = 7.4): -0.65574336
• Log P: -0.43290037
• Molar Refractivity: 76.9255 cm^3
• Polarizability: 28.36114 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.72
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5