3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 751747
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCC1)CCNCC2)c1ccncc1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c25-18-24(11-12-26-18)10-9-21-17-14-3-7-20-8-4-15(14)22-16(23-17)13-1-5-19-6-2-13/h1-2,5-6,20H,3-4,7-12H2,(H,21,22,23)
• InChIKey: DPXWDWJUCLGMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.85594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2969182
• LogD (pH = 7.4): -1.1118367
• Log P: 1.0008098
• Molar Refractivity: 109.1635 cm^3
• Polarizability: 37.451267 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.04
• LOG S: -1.67
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5