3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase ID: 672909
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H25N5O2S/c1-13-20-16(15-5-12-26-17(15)21-13)22-8-3-14(4-9-22)19-6-10-23-7-2-11-25-18(23)24/h5,12,14,19H,2-4,6-11H2,1H3
• InChIKey: UHOMRWNITJWWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• Synonyms: 3-(2-{[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.362203
• LogD (pH = 7.4): -0.14422244
• Log P: 2.0436895
• Molar Refractivity: 102.3482 cm^3
• Polarizability: 39.208687 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.19
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5