N-[(3R,4S)-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 382378
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@H](Nc2ncccn2)[C@H](C1)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccn1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H25N5O3S/c1-2-4-13-11-20(24(21,22)19-7-9-23-10-8-19)12-14(13)18-15-16-5-3-6-17-15/h3,5-6,13-14H,2,4,7-12H2,1H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: RUMPKNFCYZQMFZ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(3R,4S)-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-yl]pyrimidin-2-amine
• Synonyms: N-[(3R*,4S*)-1-(4-morpholinylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484076
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.028210491
• LogD (pH = 7.4): 0.031297762
• Log P: 0.03133731
• Molar Refractivity: 92.581 cm^3
• Polarizability: 36.07304 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.62
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4