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

• ChemBase ID: 636060
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O2/c1-13-22-17-8-10-20-9-7-16(17)19(23-13)21-11-6-14-4-5-15(24-2)12-18(14)25-3/h4-5,12,20H,6-11H2,1-3H3,(H,21,22,23)
• InChIKey: GJBUZSGGRITCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-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): -1.1301361
• LogD (pH = 7.4): 0.1199572
• Log P: 2.251486
• Molar Refractivity: 100.8828 cm^3
• Polarizability: 37.681454 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: 2.96
• LOG S: -3.22
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6