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

• ChemBase ID: 711578
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(ncnc1CCN(C(=O)c1cc3c(OCO3)cc1)CC2)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O3/c1-2-7-20-18-14-5-8-23(9-6-15(14)21-11-22-18)19(24)13-3-4-16-17(10-13)26-12-25-16/h2-4,10-11H,1,5-9,12H2,(H,20,21,22)
• InChIKey: AMVDZGYYTGGWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2H-1,3-benzodioxole-5-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(2H-1,3-benzodioxole-5-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-allyl-7-(1,3-benzodioxol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.749413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7984471
• LogD (pH = 7.4): 1.8515708
• Log P: 1.8522931
• Molar Refractivity: 99.1304 cm^3
• Polarizability: 36.503563 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.87
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4