1-[2-methyl-7-(6-methylpyridazin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase ID: 690096
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(c1nnc(cc1)C)CC2)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C19H26N6O/c1-13-5-6-18(23-22-13)24-10-7-16-17(8-11-24)20-14(2)21-19(16)25-9-3-4-15(26)12-25/h5-6,15,26H,3-4,7-12H2,1-2H3
• InChIKey: DFIAHDWRDUWPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-7-(6-methylpyridazin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-methyl-7-(6-methylpyridazin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• Synonyms: 1-[2-methyl-7-(6-methylpyridazin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869813
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0107381
• LogD (pH = 7.4): 1.8618798
• Log P: 1.8950804
• Molar Refractivity: 104.7317 cm^3
• Polarizability: 37.745743 Å^3
• Polar Surface Area: 78.27 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: 0.23
• LOG S: -3.29
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 2