7-[(2E)-hex-2-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 704276
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c12c(=O)n(c(nc1CCN(CC2)C/C=C/CCC)C)C
• Canonical SMILES: CCC/C=C/CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H25N3O/c1-4-5-6-7-10-19-11-8-14-15(9-12-19)17-13(2)18(3)16(14)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+
• InChIKey: ROJPEGBWUPBHIW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-hex-2-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[(2E)-hex-2-en-1-yl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[(2E)-hex-2-en-1-yl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.109069
• LogD (pH = 7.4): 0.6645396
• Log P: 1.5675008
• Molar Refractivity: 84.8651 cm^3
• Polarizability: 31.723442 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.0
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4