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

• ChemBase ID: 370662
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(n(cnc1)C)CN1CCc2c(ncnc2CC1)NCc1sccc1
• Canonical SMILES: Cn1cncc1CN1CCc2c(CC1)ncnc2NCc1cccs1
• InChI: InChI=1S/C18H22N6S/c1-23-13-19-9-14(23)11-24-6-4-16-17(5-7-24)21-12-22-18(16)20-10-15-3-2-8-25-15/h2-3,8-9,12-13H,4-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: UOWANQQXRDRSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.702856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.983282
• LogD (pH = 7.4): 1.0980198
• Log P: 1.8037758
• Molar Refractivity: 103.1032 cm^3
• Polarizability: 37.781185 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: 1.23
• LOG S: -1.83
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5