7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 477501
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(ncc(C(=O)N2CCc3c(CC2)ccc(c3)OC)cn1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-26-18-3-2-15-4-6-23(7-5-16(15)12-18)19(25)17-13-21-20(22-14-17)24-8-10-27-11-9-24/h2-3,12-14H,4-11H2,1H3
• InChIKey: HZAIZFOBIQYHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.811359
• LogD (pH = 7.4): 1.8114083
• Log P: 1.8114089
• Molar Refractivity: 104.1836 cm^3
• Polarizability: 38.610374 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.24
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3