5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 850734
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(c2CN(c3c4c(sc(c4C)C)ncn3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-9-10(2)25-16-13(9)15(18-8-19-16)22-6-5-12-11(7-22)14(20-24-12)17(23)21(3)4/h8H,5-7H2,1-4H3
• InChIKey: XGNZXSOTYXNBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.6590552
• Molar Refractivity: 98.7065 cm^3
• Polarizability: 35.59372 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6526494
• LogD (pH = 7.4): 2.6589742

供应商提供(Chembridge)

• Log P: 0.22
• LOG S: -3.3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0