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

• ChemBase ID: 407564
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25(20-17-7-9-21-10-8-18(17)23-15-24-20)14-19-22-11-12-26(19)13-16-5-3-2-4-6-16/h2-6,11-12,15,21H,7-10,13-14H2,1H3
• InChIKey: PTPBILPFXIALGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3956032
• LogD (pH = 7.4): 0.20367779
• Log P: 2.2962775
• Molar Refractivity: 104.6029 cm^3
• Polarizability: 39.128098 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.87
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5