[4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 695140
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12CN(Cc3cnc(nc3)NCC3OCCC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c25-14-15-3-4-19-17(8-15)13-24(5-7-27-19)12-16-9-21-20(22-10-16)23-11-18-2-1-6-26-18/h3-4,8-10,18,25H,1-2,5-7,11-14H2,(H,21,22,23)
• InChIKey: LXNNGSNSHDRZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47254
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14165479
• LogD (pH = 7.4): 1.1367985
• Log P: 1.1892126
• Molar Refractivity: 105.5822 cm^3
• Polarizability: 39.739647 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.03
• LOG S: -0.87
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 6