2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 722708
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c(c(C(=O)NCCCn2ccc3c2cccc3)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-18(15-12-21-17(14-6-7-14)22-19(15)25)20-9-3-10-23-11-8-13-4-1-2-5-16(13)23/h1-2,4-5,8,11-12,14H,3,6-7,9-10H2,(H,20,24)(H,21,22,25)
• InChIKey: JUAIYDJMKDMEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[3-(indol-1-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5026689
• LogD (pH = 7.4): 3.502539
• Log P: 3.5026727
• Molar Refractivity: 95.953 cm^3
• Polarizability: 37.01938 Å^3
• Polar Surface Area: 80.04 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: 2.54
• LOG S: -3.82
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6