(3S,4S)-4-cyclopropyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 751683
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H22N4O2/c1-2-16-15-17-5-10(6-18-15)7-19-8-12(11-3-4-11)13(9-19)14(20)21/h5-6,11-13H,2-4,7-9H2,1H3,(H,20,21)(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: XKCROBOWTMUMHB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9154701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8144051
• LogD (pH = 7.4): -1.8216175
• Log P: -1.8139865
• Molar Refractivity: 81.5993 cm^3
• Polarizability: 30.533241 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -4.07
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6