2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 843988
• Molecular Formular: C17H15Cl2N3OS
• Molecular Mass: 380.2915
• Monoisotopic Mass: 379.03128848
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1nc(N2CCOC(C2)c2ccc(c(c2)Cl)Cl)c2c(n1)scc2
• InChI: InChI=1S/C17H15Cl2N3OS/c1-10-20-16(12-4-7-24-17(12)21-10)22-5-6-23-15(9-22)11-2-3-13(18)14(19)8-11/h2-4,7-8,15H,5-6,9H2,1H3
• InChIKey: NNTMIMLIOLZQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-[2-(3,4-dichlorophenyl)-4-morpholinyl]-2-methylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.120232
• LogD (pH = 7.4): 5.21764
• Log P: 5.219039
• Molar Refractivity: 98.3484 cm^3
• Polarizability: 37.67939 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.18
• LOG S: -5.54
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2