7-benzoyl-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 708369
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(ncnc1CCN(C(=O)c1ccccc1)CC2)NCc1ncccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCc2c(CC1)ncnc2NCc1ccccn1
• InChI: InChI=1S/C21H21N5O/c27-21(16-6-2-1-3-7-16)26-12-9-18-19(10-13-26)24-15-25-20(18)23-14-17-8-4-5-11-22-17/h1-8,11,15H,9-10,12-14H2,(H,23,24,25)
• InChIKey: HAHPURDRCHZQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.161602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.031135
• LogD (pH = 7.4): 2.0853493
• Log P: 2.0860825
• Molar Refractivity: 106.1343 cm^3
• Polarizability: 39.26736 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.54
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4