1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-(1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase ID: 426962
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S1(=O)(=O)CC(NC(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N4O3S/c1-23(13-15-6-3-2-4-7-15)18-16(8-5-10-20-18)12-21-19(24)22-17-9-11-27(25,26)14-17/h2-8,10,17H,9,11-14H2,1H3,(H2,21,22,24)
• InChIKey: CPRXVMHMASHSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-N'-(1,1-dioxidotetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10899349
• LogD (pH = 7.4): 0.7737098
• Log P: 0.7973771
• Molar Refractivity: 105.2974 cm^3
• Polarizability: 40.698307 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -3.89
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6