1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 715151
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C18H24N4O2/c1-24-10-9-22-8-6-14(13-22)11-20-18(23)21-17-4-2-3-15-12-19-7-5-16(15)17/h2-5,7,12,14H,6,8-11,13H2,1H3,(H2,20,21,23)
• InChIKey: OMFZLFKXWGLIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-isoquinolin-5-yl-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3006885
• LogD (pH = 7.4): -0.6114076
• Log P: 0.91031045
• Molar Refractivity: 95.4005 cm^3
• Polarizability: 37.337936 Å^3
• Polar Surface Area: 66.49 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: 1.02
• LOG S: -2.47
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6