2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 818409
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: N(C(=O)C(N(C1CC1)Cc1cc2c([nH]cc2)cc1)C)c1nccs1
• Canonical SMILES: O=C(C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C)Nc1nccs1
• InChI: InChI=1S/C18H20N4OS/c1-12(17(23)21-18-20-8-9-24-18)22(15-3-4-15)11-13-2-5-16-14(10-13)6-7-19-16/h2,5-10,12,15,19H,3-4,11H2,1H3,(H,20,21,23)
• InChIKey: YUCWSDOKFVEOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.582394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4839939
• LogD (pH = 7.4): 3.0391068
• Log P: 3.3030612
• Molar Refractivity: 96.4359 cm^3
• Polarizability: 37.789787 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.17
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6