N-[(3R,4S)-4-(propan-2-yl)-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 475514
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1ncccn1)C(C)C)N1CCCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ncccn1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H25N5O2S/c1-12(2)13-10-20(23(21,22)19-8-3-4-9-19)11-14(13)18-15-16-6-5-7-17-15/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,16,17,18)/t13-,14+/m1/s1
• InChIKey: BECYAPSSSMMOCL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(propan-2-yl)-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-yl]pyrimidin-2-amine
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(1-pyrrolidinylsulfonyl)-3-pyrrolidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49495873
• LogD (pH = 7.4): 0.4980461
• Log P: 0.49808565
• Molar Refractivity: 90.9951 cm^3
• Polarizability: 35.348064 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: 0.24
• LOG S: -3.19
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3