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

• ChemBase ID: 407544
• Molecular Formular: C17H18FN5
• Molecular Mass: 311.3567232
• Monoisotopic Mass: 311.15462382
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H18FN5/c18-12-1-2-15-11(7-12)8-13(23-15)9-20-17-14-3-5-19-6-4-16(14)21-10-22-17/h1-2,7-8,10,19,23H,3-6,9H2,(H,20,21,22)
• InChIKey: GVGKUQOXLGDNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -1.93

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.728675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2636343
• LogD (pH = 7.4): -0.16273205
• Log P: 1.9196312
• Molar Refractivity: 89.7574 cm^3
• Polarizability: 33.96402 Å^3
• Polar Surface Area: 65.63 Å^2