methyl 2-[N-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetate

• ChemBase ID: 370366
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(CC(=O)OC)C)CCC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O3/c1-26(15-20(28)30-2)23(29)17-10-7-13-27(14-17)22-18-11-6-12-19(18)24-21(25-22)16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: WQAWCTJECJPAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[N-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetate
• Synonyms: methyl N-methyl-N-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2067935
• LogD (pH = 7.4): 3.5911763
• Log P: 3.5991774
• Molar Refractivity: 126.0301 cm^3
• Polarizability: 44.249687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.21
• LOG S: -4.87
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5