2-amino-6-cyclopropyl-4-[1-(pyridin-4-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 335729
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c1)C1CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)C1CC1
• InChI: InChI=1S/C18H15N5/c19-11-15-14(10-16(12-3-4-12)22-18(15)20)17-2-1-9-23(17)13-5-7-21-8-6-13/h1-2,5-10,12H,3-4H2,(H2,20,22)
• InChIKey: OYFJMKYGDHKZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-cyclopropyl-4-[1-(pyridin-4-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-cyclopropyl-4-[1-(pyridin-4-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-cyclopropyl-4-(1-pyridin-4-yl-1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6104778
• LogD (pH = 7.4): 1.9446598
• Log P: 2.5994403
• Molar Refractivity: 99.2365 cm^3
• Polarizability: 35.18666 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.57
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3