2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 448946
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CNC(=O)N)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1)CNC(=O)N
• InChI: InChI=1S/C14H20N6O2/c15-13(22)18-6-12(21)19-11-8-20(7-10(11)9-2-3-9)14-16-4-1-5-17-14/h1,4-5,9-11H,2-3,6-8H2,(H,19,21)(H3,15,18,22)/t10-,11+/m1/s1
• InChIKey: PDTWLYWZTCLTAK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34129
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8871664
• LogD (pH = 7.4): -0.8850406
• Log P: -0.88501334
• Molar Refractivity: 80.3011 cm^3
• Polarizability: 30.269163 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.27
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5