N-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 350344
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(ncnc1CCNCC2)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H24N4O2/c1-23-14-4-3-13(17(11-14)24-2)5-10-20-18-15-6-8-19-9-7-16(15)21-12-22-18/h3-4,11-12,19H,5-10H2,1-2H3,(H,20,21,22)
• InChIKey: MWZUXOGRHSPVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4530699
• LogD (pH = 7.4): -0.35227826
• Log P: 1.7314849
• Molar Refractivity: 96.2584 cm^3
• Polarizability: 35.91744 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -2.23
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6