2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 489105
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@H](C1)NC(=O)CN)C(C)C
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@@H]([C@H](C1)NC(=O)CN)C(C)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)11-7-21(8-12(11)20-15(23)6-16)14-5-13(17-3-4-22)18-9-19-14/h5,9-12,22H,3-4,6-8,16H2,1-2H3,(H,20,23)(H,17,18,19)/t11-,12+/m1/s1
• InChIKey: VMDKHXRTBIAVHZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N~1~-((3R*,4S*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-4-isopropyl-3-pyrrolidinyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910007
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.5148835
• LogD (pH = 7.4): -1.574417
• Log P: -0.61378336
• Molar Refractivity: 91.1499 cm^3
• Polarizability: 33.726936 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.02
• LOG S: -2.42
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7