2-[(3S,4R)-3-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidine-5-amido}pyrrolidin-1-yl]acetic acid

• ChemBase ID: 793978
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cnc(nc2)NC(C)C)C1)C(C)C)CC(=O)O
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)NC(C)C)CC(=O)O)C
• InChI: InChI=1S/C17H27N5O3/c1-10(2)13-7-22(9-15(23)24)8-14(13)21-16(25)12-5-18-17(19-6-12)20-11(3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,21,25)(H,23,24)(H,18,19,20)/t13-,14+/m1/s1
• InChIKey: OFFLDKZRTLMTHM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidine-5-amido}pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-isopropyl-4-[2-(isopropylamino)pyrimidine-5-amido]pyrrolidin-1-yl]acetic acid
• Synonyms: [(3S*,4R*)-3-isopropyl-4-({[2-(isopropylamino)-5-pyrimidinyl]carbonyl}amino)-1-pyrrolidinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8277942
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0251727
• LogD (pH = 7.4): -2.03214
• Log P: -2.025297
• Molar Refractivity: 96.2409 cm^3
• Polarizability: 35.97562 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.88
• LOG S: -4.57
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 7