2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 327750
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C15H20N4/c1-9-5-10(2)18-15(12(9)6-16)19-7-13(11-3-4-11)14(17)8-19/h5,11,13-14H,3-4,7-8,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GLVFEUWCDWYLPK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.157136
• LogD (pH = 7.4): -0.5023324
• Log P: 1.857366
• Molar Refractivity: 76.2777 cm^3
• Polarizability: 28.890856 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -1.83
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2