6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase ID: 419329
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N(Cc1c(n[nH]c1)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1c[nH]nc1C
• InChI: InChI=1S/C18H19N5O2/c1-11-13(8-19-22-11)9-23(2)18-20-15-10-25-16-6-4-3-5-12(16)7-14(15)17(24)21-18/h3-6,8H,7,9-10H2,1-2H3,(H,19,22)(H,20,21,24)
• InChIKey: JPSZVSHDUXITPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC Traditional name: 6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• Synonyms: 2-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.975397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3762504
• LogD (pH = 7.4): 1.3936331
• Log P: 1.4041415
• Molar Refractivity: 95.7271 cm^3
• Polarizability: 35.282436 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.33