N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 404438
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CCCC1)c1cc(N(CC2N(Cc3c(C2)cccc3)C)C)ncc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O/c1-24-15-19-8-4-3-7-17(19)13-20(24)16-25(2)21-14-18(9-10-23-21)22(27)26-11-5-6-12-26/h3-4,7-10,14,20H,5-6,11-13,15-16H2,1-2H3
• InChIKey: CVRKBVMYHIHFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1-pyrrolidinylcarbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31292385
• LogD (pH = 7.4): 2.0956213
• Log P: 3.004638
• Molar Refractivity: 110.6675 cm^3
• Polarizability: 41.403294 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.62
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4