6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 781941
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2C(c3c(cc(c(c3)OC)OC)CC2)C)n2c(nc1C)nccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H22N4O3/c1-12-18(24-8-5-7-21-20(24)22-12)19(25)23-9-6-14-10-16(26-3)17(27-4)11-15(14)13(23)2/h5,7-8,10-11,13H,6,9H2,1-4H3
• InChIKey: OYHVXTNABNGRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-1-methyl-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0221779
• LogD (pH = 7.4): 1.0222518
• Log P: 1.0222527
• Molar Refractivity: 103.3978 cm^3
• Polarizability: 38.29393 Å^3
• Polar Surface Area: 68.96 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: 1.89
• LOG S: -3.49
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3