4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-methylpyridin-2-amine

• ChemBase ID: 359249
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H21N3O3/c1-19-17-10-13(4-6-20-17)18(22)21-7-5-12-8-15(23-2)16(24-3)9-14(12)11-21/h4,6,8-10H,5,7,11H2,1-3H3,(H,19,20)
• InChIKey: WSPVTEFEVHRRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methylpyridin-2-amine
• Synonyms: 4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4823762
• LogD (pH = 7.4): 1.5685937
• Log P: 1.5698205
• Molar Refractivity: 94.1288 cm^3
• Polarizability: 34.67469 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.77
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 1