2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 735446
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-13(19-21-11-12-25-19)22-18-15-7-9-20-10-8-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3,(H,22,23,24)
• InChIKey: JQKIDBOQEPTRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19084504
• LogD (pH = 7.4): 1.3746456
• Log P: 3.4877515
• Molar Refractivity: 113.0174 cm^3
• Polarizability: 39.005726 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -2.64
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4