4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 511317
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1c(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O2S/c1-12-8-18(23-20(21-3)22-12)24-6-7-26-19-15(11-24)9-14(10-16(19)25)17-5-4-13(2)27-17/h4-5,8-10,25H,6-7,11H2,1-3H3,(H,21,22,23)
• InChIKey: BQTNSBMNNFFUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5297985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4075305
• LogD (pH = 7.4): 3.6471379
• Log P: 4.0562797
• Molar Refractivity: 110.3658 cm^3
• Polarizability: 41.443516 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.32
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3