4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 650741
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc2CNCCc2c(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-6-19-16(4-1)14-26(10-11-27-19)21-17-7-9-23-13-18(17)24-20(25-21)15-5-3-8-22-12-15/h1-6,8,12,23H,7,9-11,13-14H2
• InChIKey: TYOHHGUJOSLJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51406664
• LogD (pH = 7.4): 2.2774048
• Log P: 3.0643284
• Molar Refractivity: 115.8608 cm^3
• Polarizability: 40.365036 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.08
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 2