2-phenyl-N-[1-(1H-pyrazol-1-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 475601
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC(Cn1nccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNCC2)c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H24N6/c1-15(14-26-13-5-10-22-26)23-20-17-8-11-21-12-9-18(17)24-19(25-20)16-6-3-2-4-7-16/h2-7,10,13,15,21H,8-9,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: OOXQONBCPAUVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.305075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26356626
• LogD (pH = 7.4): 0.92040443
• Log P: 3.0348022
• Molar Refractivity: 126.7867 cm^3
• Polarizability: 39.81208 Å^3
• Polar Surface Area: 67.66 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: 1.58
• LOG S: -2.08
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5