N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 336744
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: [C@H]1([C@@H](Nc2ncccn2)CN(C1)CCCSC)C1CC1
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1
• InChI: InChI=1S/C15H24N4S/c1-20-9-3-8-19-10-13(12-4-5-12)14(11-19)18-15-16-6-2-7-17-15/h2,6-7,12-14H,3-5,8-11H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
• InChIKey: CBEWWXFGKLMODF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyrimidin-2-amine
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4356378
• LogD (pH = 7.4): -0.07903706
• Log P: 1.9235678
• Molar Refractivity: 87.0489 cm^3
• Polarizability: 33.065067 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -2.38
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7