N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide

• ChemBase ID: 686100
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C(C)C
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H30N6O2/c1-12(2)13-9-23(15-5-6-19-17(18)21-15)10-14(13)20-16(24)11-22(3)7-8-25-4/h5-6,12-14H,7-11H2,1-4H3,(H,20,24)(H2,18,19,21)/t13-,14+/m1/s1
• InChIKey: AFSXDOSYHQTHFO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• Synonyms: N~1~-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186124
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3605375
• LogD (pH = 7.4): 0.18352252
• Log P: 0.6275959
• Molar Refractivity: 100.1095 cm^3
• Polarizability: 37.472878 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.4
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 8