3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 568103
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc(nc1C)Cl)Cc1cccnc1
• InChI: InChI=1S/C18H20ClN5O2/c1-12-15(5-6-16(19)21-12)23-18(26)24(10-13-3-2-8-20-9-13)11-14-4-7-17(25)22-14/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,22,25)(H,23,26)/t14-/m0/s1
• InChIKey: YKTNHRUAJDBKAH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-(6-chloro-2-methylpyridin-3-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -1.94
• Polar Surface Area: 87.22 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.236426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80586934
• LogD (pH = 7.4): 0.87710077
• Log P: 0.8781159
• Molar Refractivity: 100.1066 cm^3
• Polarizability: 37.570324 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5