1-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 691581
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N(CC(c1ccccc1)O)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N(CC(c1ccccc1)O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18-10-12-24(15(2)25)11-9-17(18)20(22-14)23(3)13-19(26)16-7-5-4-6-8-16/h4-8,19,26H,9-13H2,1-3H3
• InChIKey: KEIWYERTORKSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• Synonyms: 2-[(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)(methyl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7535073
• LogD (pH = 7.4): 2.0981607
• Log P: 2.1049442
• Molar Refractivity: 102.9646 cm^3
• Polarizability: 38.698433 Å^3
• Polar Surface Area: 69.56 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: 0.83
• LOG S: -2.49
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4