N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 656237
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c3c(ncn2)CCC3)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)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H22N4O2/c1-11-6-7-17(24-11)14-8-22(9-16(14)21-12(2)23)18-13-4-3-5-15(13)19-10-20-18/h6-7,10,14,16H,3-5,8-9H2,1-2H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: NAFHAMFRRAJCSF-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2690091
• LogD (pH = 7.4): 1.576206
• Log P: 1.5820101
• Molar Refractivity: 91.7272 cm^3
• Polarizability: 34.089092 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.78
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3