3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 680395
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N(Cc1cnccc1)CCC)c2)C1CC1
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-10-24(13-14-4-3-9-22-12-14)21(28)23-15-5-8-17-18(11-15)20(27)25(19(17)26)16-6-7-16/h3-5,8-9,11-12,16H,2,6-7,10,13H2,1H3,(H,23,28)
• InChIKey: MGQRZAJLJBZMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0480819
• LogD (pH = 7.4): 2.1192997
• Log P: 2.1203117
• Molar Refractivity: 106.4841 cm^3
• Polarizability: 39.180264 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.67
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6