N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase ID: 784659
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H19N5O3/c26-18(14-5-3-7-21-11-14)22-8-9-23-20-24-16-12-28-17-6-2-1-4-13(17)10-15(16)19(27)25-20/h1-7,11H,8-10,12H2,(H,22,26)(H2,23,24,25,27)
• InChIKey: DMBDCQMOIDEDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide
• Synonyms: N-{2-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.019056
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.61947024
• LogD (pH = 7.4): 0.6310707
• Log P: 0.64050305
• Molar Refractivity: 103.4481 cm^3
• Polarizability: 38.668285 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.47
• LOG S: -3.21
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5