N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 507626
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: n1c(nc2c(c1NCCc1cc(F)ccc1)CCNCC2)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C21H22FN5/c22-17-5-1-3-15(13-17)6-12-25-21-18-7-10-23-11-8-19(18)26-20(27-21)16-4-2-9-24-14-16/h1-5,9,13-14,23H,6-8,10-12H2,(H,25,26,27)
• InChIKey: BEMYICNBXFFALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10273076
• LogD (pH = 7.4): 1.2926959
• Log P: 3.4001975
• Molar Refractivity: 116.8026 cm^3
• Polarizability: 39.91028 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -3.69
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5