1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase ID: 487087
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H28N4O2/c1-4-18(24)8-5-9-22(12-18)17-15-6-10-21(14(3)23)11-7-16(15)19-13(2)20-17/h24H,4-12H2,1-3H3
• InChIKey: AFZVDIHAVSZGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-ethyl-3-hydroxypiperidin-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 1-(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-ethylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0660868
• LogD (pH = 7.4): 1.3959506
• Log P: 1.4023265
• Molar Refractivity: 95.0552 cm^3
• Polarizability: 35.75838 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2