N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase ID: 499056
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: n1c2c(cnc1CNC(=O)C(c1ccc(cc1)F)N(C)C)CCC2
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1ncc2c(n1)CCC2)C
• InChI: InChI=1S/C18H21FN4O/c1-23(2)17(12-6-8-14(19)9-7-12)18(24)21-11-16-20-10-13-4-3-5-15(13)22-16/h6-10,17H,3-5,11H2,1-2H3,(H,21,24)
• InChIKey: PVGVLCMHYVJSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.039466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8154891
• LogD (pH = 7.4): 2.1899273
• Log P: 2.3395336
• Molar Refractivity: 90.6109 cm^3
• Polarizability: 34.375637 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.68
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5