N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 517123
• Molecular Formular: C17H19FN6
• Molecular Mass: 326.3713632
• Monoisotopic Mass: 326.16552286
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H19FN6/c1-24(9-16-22-14-3-2-11(18)8-15(14)23-16)17-12-4-6-19-7-5-13(12)20-10-21-17/h2-3,8,10,19H,4-7,9H2,1H3,(H,22,23)
• InChIKey: JMEOSGWCODZQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.08196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4345293
• LogD (pH = 7.4): -0.18421322
• Log P: 1.7442794
• Molar Refractivity: 91.2657 cm^3
• Polarizability: 34.923367 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -1.73
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3