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

• ChemBase ID: 787430
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(scc1CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4OS/c1-14-4-2-3-5-16(14)12-23-9-8-15(11-23)10-21-18(24)7-6-17-13-25-19(20)22-17/h2-5,13,15H,6-12H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: LCMMQVMKNPAATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2154409
• LogD (pH = 7.4): 0.25040683
• Log P: 2.1826184
• Molar Refractivity: 102.8669 cm^3
• Polarizability: 39.16873 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7