1-(2-{[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 606046
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: C1(=O)N(CCNc2c3c(ncn2)CCN(c2nccnc2)CC3)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1ncnc2c1CCN(CC2)c1nccnc1
• InChI: InChI=1S/C17H22N8O/c26-17-21-6-10-25(17)9-5-20-16-13-1-7-24(15-11-18-3-4-19-15)8-2-14(13)22-12-23-16/h3-4,11-12H,1-2,5-10H2,(H,21,26)(H,20,22,23)
• InChIKey: PUKRHXXTDQFTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-{2-[(7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497286
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8368667
• LogD (pH = 7.4): -0.57356733
• Log P: -0.56888163
• Molar Refractivity: 99.652 cm^3
• Polarizability: 35.974915 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.17
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 5