2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 516808
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O/c1-12-7-8-16-19(13(12)2)23-18(22-16)11-24-10-15-6-4-3-5-14(15)9-17(24)20(21)25/h3-8,17H,9-11H2,1-2H3,(H2,21,25)(H,22,23)
• InChIKey: IZWLQDXFFWBDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.073432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3833933
• LogD (pH = 7.4): 2.9334683
• Log P: 2.9482687
• Molar Refractivity: 98.4949 cm^3
• Polarizability: 39.001003 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.22
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3