7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 773355
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(ncnc1CCN(CC2)C/C=C/c1occc1)NCc1nocc1
• Canonical SMILES: o1ccc(n1)CNc1ncnc2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1(3-16-4-2-11-25-16)8-24-9-5-17-18(6-10-24)21-14-22-19(17)20-13-15-7-12-26-23-15/h1-4,7,11-12,14H,5-6,8-10,13H2,(H,20,21,22)/b3-1+
• InChIKey: PQPGFDOHBXRXNH-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(1,2-oxazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-[(2E)-3-(2-furyl)prop-2-en-1-yl]-N-(isoxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.016777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03562364
• LogD (pH = 7.4): 1.6161346
• Log P: 1.9818668
• Molar Refractivity: 102.1136 cm^3
• Polarizability: 36.929295 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -2.3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6