6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine

• ChemBase ID: 617982
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncnc(c1)N)c1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-3-4-16(26-12)13-7-14-10-23(18-9-17(20)21-11-22-18)5-6-25-19(14)15(8-13)24-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,20,21,22)
• InChIKey: VLIOJHITNBWYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3277936
• LogD (pH = 7.4): 3.6322658
• Log P: 3.8256083
• Molar Refractivity: 105.1307 cm^3
• Polarizability: 39.74831 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.65
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3