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

• ChemBase ID: 548878
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(nc(cs1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)N1CCCC1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c1-15(24-11-8-16-6-2-3-7-17(16)13-24)19(25)21-12-18-14-26-20(22-18)23-9-4-5-10-23/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)
• InChIKey: KOWRQEBBFNKSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5057945
• LogD (pH = 7.4): 2.9147935
• Log P: 3.0808413
• Molar Refractivity: 105.9494 cm^3
• Polarizability: 40.280037 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: 2.0
• LOG S: -3.61
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5