2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 324474
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H20N6O2/c1-11-14(10-19-16-4-7-20-24(11)16)18(26)23-8-5-13-15(6-9-23)21-12(2)22(3)17(13)25/h4,7,10H,5-6,8-9H2,1-3H3
• InChIKey: SKAHPBWAOUERJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2,3-dimethyl-7-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47920614
• LogD (pH = 7.4): -0.4791649
• Log P: -0.47916436
• Molar Refractivity: 108.6339 cm^3
• Polarizability: 35.689274 Å^3
• Polar Surface Area: 83.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -2.79
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 1