2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 409499
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(CN2CCCC2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1c(C#N)c(N)nc2c1COCC2
• InChI: InChI=1S/C21H24N4O2/c1-26-19-5-4-14(10-15(19)12-25-7-2-3-8-25)20-16(11-22)21(23)24-18-6-9-27-13-17(18)20/h4-5,10H,2-3,6-9,12-13H2,1H3,(H2,23,24)
• InChIKey: KUYKRXMAOUBATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.49097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8954615
• LogD (pH = 7.4): 0.8033678
• Log P: 2.1594381
• Molar Refractivity: 106.6186 cm^3
• Polarizability: 41.279995 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.21
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4