1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 788963
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1nonc1C)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CC=CC1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2/c1-12-15(21-25-20-12)10-16(24)22-8-4-13-14(5-9-22)18-11-19-17(13)23-6-2-3-7-23/h2-3,11H,4-10H2,1H3
• InChIKey: GJGLPRVKEARPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5360174
• LogD (pH = 7.4): 0.57448375
• Log P: 0.5749974
• Molar Refractivity: 95.4267 cm^3
• Polarizability: 34.127598 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.03
• LOG S: -2.97
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3