2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 697001
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C19H24N4O3/c1-12-14-9-17(26-3)16(25-2)8-13(14)4-6-23(12)19(24)15-11-22-7-5-20-10-18(22)21-15/h8-9,11-12,20H,4-7,10H2,1-3H3
• InChIKey: CYCAPYDKWOXQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-1-methyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.021355784
• LogD (pH = 7.4): 1.0270603
• Log P: 1.0878791
• Molar Refractivity: 98.2827 cm^3
• Polarizability: 37.503616 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.35
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3