7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 315182
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: c1(c2c(nc(n1)C)CNC2)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C16H17ClN4O/c1-10-19-14-8-18-7-13(14)16(20-10)21-4-5-22-15-3-2-12(17)6-11(15)9-21/h2-3,6,18H,4-5,7-9H2,1H3
• InChIKey: RYUFNQOHJSHMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84113383
• LogD (pH = 7.4): 2.4375737
• Log P: 2.7446446
• Molar Refractivity: 87.2808 cm^3
• Polarizability: 32.84594 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -1.6
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1