methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 408802
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OC)CCCC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-6-7-17-16(13-15)20(24-9-11-28-12-10-24)23-19(22-17)14-25-8-4-3-5-18(25)21(26)27-2/h6-7,13,18H,3-5,8-12,14H2,1-2H3
• InChIKey: AMVVJFUHRSJOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• Synonyms: methyl 1-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9954247
• LogD (pH = 7.4): 4.052519
• Log P: 4.0532966
• Molar Refractivity: 114.7383 cm^3
• Polarizability: 44.941456 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -4.16
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4