(3S,4R)-4-(3-methoxyphenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 779631
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)NC(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)23-20-21-8-14(9-22-20)10-24-11-17(18(12-24)19(25)26)15-5-4-6-16(7-15)27-3/h4-9,13,17-18H,10-12H2,1-3H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: UCQFHCAHMSAKAT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8760974
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.68894935
• LogD (pH = 7.4): -0.70555526
• Log P: -0.6888537
• Molar Refractivity: 105.2289 cm^3
• Polarizability: 39.67595 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.86
• LOG S: -5.56
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7