(2E)-1-{4-[(3-hydroxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 670003
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c(ncnc1CCN(C(=O)/C=C/c1ccccc1)CC2)NCCCO
• Canonical SMILES: OCCCNc1ncnc2c1CCN(CC2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-14-4-11-21-20-17-9-12-24(13-10-18(17)22-15-23-20)19(26)8-7-16-5-2-1-3-6-16/h1-3,5-8,15,25H,4,9-14H2,(H,21,22,23)/b8-7+
• InChIKey: HMULCHXDICIFJA-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[(3-hydroxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[(3-hydroxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-phenylprop-2-en-1-one
• Synonyms: 3-({7-[(2E)-3-phenylprop-2-enoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3152121
• LogD (pH = 7.4): 1.3721474
• Log P: 1.372925
• Molar Refractivity: 105.1042 cm^3
• Polarizability: 38.60971 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6