2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 392810
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCCCC1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCCC1)c1ccc[nH]1
• InChI: InChI=1S/C19H19N7/c20-10-15-14(9-17(25-18(15)21)16-5-4-6-22-16)13-11-23-19(24-12-13)26-7-2-1-3-8-26/h4-6,9,11-12,22H,1-3,7-8H2,(H2,21,25)
• InChIKey: LABBOOVMYUJMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(piperidin-1-yl)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-piperidin-1-ylpyrimidin-5-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.423264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7701957
• LogD (pH = 7.4): 2.7710621
• Log P: 2.771073
• Molar Refractivity: 102.3542 cm^3
• Polarizability: 39.865273 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.85
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 3