1-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 866160
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c12c(ncnc1CCN(C(=O)CCN1OCCC1)CC2)NCCCC
• Canonical SMILES: CCCCNc1ncnc2c1CCN(CC2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H29N5O2/c1-2-3-8-19-18-15-5-10-22(11-6-16(15)20-14-21-18)17(24)7-12-23-9-4-13-25-23/h14H,2-13H2,1H3,(H,19,20,21)
• InChIKey: BIJWRPKGKGCPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(butylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: N-butyl-7-(3-isoxazolidin-2-ylpropanoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.660582
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5395713
• LogD (pH = 7.4): 0.5967643
• Log P: 0.5975454
• Molar Refractivity: 99.3809 cm^3
• Polarizability: 37.434338 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.02
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7