N-[(3S,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 777512
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-11-3-6-17(24-11)14-8-22(9-16(14)21-12(2)23)18-7-15(13-4-5-13)19-10-20-18/h3,6-7,10,13-14,16H,4-5,8-9H2,1-2H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: YMRCFQHYRKHFQE-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(6-cyclopropyl-4-pyrimidinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3010454
• LogD (pH = 7.4): 1.6058353
• Log P: 1.6115751
• Molar Refractivity: 91.2605 cm^3
• Polarizability: 34.16356 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4