4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine

• ChemBase ID: 731878
• Molecular Formular: C17H17Cl2N3O
• Molecular Mass: 350.24238
• Monoisotopic Mass: 349.07486754
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H17Cl2N3O/c18-13-5-4-11(8-14(13)19)16-9-22(6-7-23-16)17-12-2-1-3-15(12)20-10-21-17/h4-5,8,10,16H,1-3,6-7,9H2
• InChIKey: ZZECBNXNVHRKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine
• IUPAC Traditional name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine
• Synonyms: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1075954
• LogD (pH = 7.4): 4.4021964
• Log P: 4.4076676
• Molar Refractivity: 92.8887 cm^3
• Polarizability: 35.033997 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -4.98
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2