2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 834332
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(CN2CCCC2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C21H25N5O/c1-27-19-5-4-14(10-15(19)13-26-8-2-3-9-26)20-16(11-22)21(23)25-18-6-7-24-12-17(18)20/h4-5,10,24H,2-3,6-9,12-13H2,1H3,(H2,23,25)
• InChIKey: XPFAUZSEEIEZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[4-methoxy-3-(1-pyrrolidinylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532116
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3217134
• LogD (pH = 7.4): -1.2972295
• Log P: 1.8420103
• Molar Refractivity: 108.2995 cm^3
• Polarizability: 42.132965 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -2.64
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4