6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 386227
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(N2CC(c3cc(ncn3)O)CCC2)c2c(ncn1)CCNCC2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H22N6O/c24-16-8-15(20-10-21-16)12-2-1-7-23(9-12)17-13-3-5-18-6-4-14(13)19-11-22-17/h8,10-12,18H,1-7,9H2,(H,20,21,24)
• InChIKey: FEXUZBJKSGFAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5869987
• LogD (pH = 7.4): -0.47952342
• Log P: 1.5933205
• Molar Refractivity: 93.3916 cm^3
• Polarizability: 34.506813 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.04
• LOG S: -0.99
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 2