4-(6-cyclopropylpyrimidin-4-yl)-2-(3,4-dichlorophenyl)morpholine

• ChemBase ID: 496330
• Molecular Formular: C17H17Cl2N3O
• Molecular Mass: 350.24238
• Monoisotopic Mass: 349.07486754
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(C2CC2)ncn1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17Cl2N3O/c18-13-4-3-12(7-14(13)19)16-9-22(5-6-23-16)17-8-15(11-1-2-11)20-10-21-17/h3-4,7-8,10-11,16H,1-2,5-6,9H2
• InChIKey: KAYRVNQIPRPMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-cyclopropylpyrimidin-4-yl)-2-(3,4-dichlorophenyl)morpholine
• IUPAC Traditional name: 4-(6-cyclopropylpyrimidin-4-yl)-2-(3,4-dichlorophenyl)morpholine
• Synonyms: 4-(6-cyclopropylpyrimidin-4-yl)-2-(3,4-dichlorophenyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1396666
• LogD (pH = 7.4): 4.4318247
• Log P: 4.4372325
• Molar Refractivity: 92.422 cm^3
• Polarizability: 35.107803 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -4.92
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3