2-(pyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 495396
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(c2c(CNC(=O)C(N3CCCC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCCC1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-17(25-12-4-5-13-25)22(27)24-15-19-9-6-11-23-21(19)26-14-10-18-7-2-3-8-20(18)16-26/h2-3,6-9,11,17H,4-5,10,12-16H2,1H3,(H,24,27)
• InChIKey: GPOZBSQAWKBAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-pyrrolidin-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07351977
• LogD (pH = 7.4): 2.2958152
• Log P: 3.0331116
• Molar Refractivity: 109.9465 cm^3
• Polarizability: 41.619354 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.09
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5