(2S,4R)-4-amino-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 343287
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1c1ccccc1)N)N
• InChI: InChI=1S/C17H20N6O2/c1-20-15(24)13-7-11(18)9-23(13)16(25)12-8-21-17(19)22-14(12)10-5-3-2-4-6-10/h2-6,8,11,13H,7,9,18H2,1H3,(H,20,24)(H2,19,21,22)/t11-,13+/m1/s1
• InChIKey: AMFMRMVUNKNZDY-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081854
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.452305
• LogD (pH = 7.4): -2.2490382
• Log P: -0.5114453
• Molar Refractivity: 94.0699 cm^3
• Polarizability: 36.52349 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.04
• LOG S: -1.25
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 3