1-[7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase ID: 397953
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c2c(ncn1)CCN(C(=O)C1OCCC1)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C18H26N4O3/c23-13-3-7-21(8-4-13)17-14-5-9-22(10-6-15(14)19-12-20-17)18(24)16-2-1-11-25-16/h12-13,16,23H,1-11H2
• InChIKey: OPWCWHIAPQZSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[7-(oxolane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• Synonyms: 1-[7-(tetrahydrofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0043805847
• LogD (pH = 7.4): 0.039996013
• Log P: 0.040592887
• Molar Refractivity: 95.2291 cm^3
• Polarizability: 35.83043 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.42
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2