4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 690951
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)N)C
• InChI: InChI=1S/C19H20N6O2/c1-11-8-21-12(2)18(24-11)13-5-14-9-25(17-7-16(20)22-10-23-17)3-4-27-19(14)15(26)6-13/h5-8,10,26H,3-4,9H2,1-2H3,(H2,20,22,23)
• InChIKey: YGLGFUVQSCJNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40956
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.027947642
• LogD (pH = 7.4): 1.2723869
• Log P: 1.4699512
• Molar Refractivity: 103.1994 cm^3
• Polarizability: 39.16302 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.79
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 2