N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 579499
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: c1(N2C[C@H](NS(=O)(=O)C)[C@H](C2)CCC)nc(ccn1)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1nccc(n1)N
• InChI: InChI=1S/C12H21N5O2S/c1-3-4-9-7-17(8-10(9)16-20(2,18)19)12-14-6-5-11(13)15-12/h5-6,9-10,16H,3-4,7-8H2,1-2H3,(H2,13,14,15)/t9-,10-/m0/s1
• InChIKey: UDHDLWAMGRJKAF-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.466484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.82151675
• LogD (pH = 7.4): 0.25343436
• Log P: 0.4356613
• Molar Refractivity: 79.2904 cm^3
• Polarizability: 30.190266 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.78
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4