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

• ChemBase ID: 530736
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S1(=O)(=O)CC(NC(=O)NCc2c(N(C3CCCCC3)C)nccc2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-22(16-7-3-2-4-8-16)17-14(6-5-10-19-17)12-20-18(23)21-15-9-11-26(24,25)13-15/h5-6,10,15-16H,2-4,7-9,11-13H2,1H3,(H2,20,21,23)
• InChIKey: XMNCPJKEJXUJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17435862
• LogD (pH = 7.4): 0.8477754
• Log P: 0.8721745
• Molar Refractivity: 101.699 cm^3
• Polarizability: 39.604397 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -4.02
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5