2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 419520
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)C1CCCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)C1CCCCC1)CNCC2
• InChI: InChI=1S/C19H22N6/c20-8-14-17(15-11-22-7-6-16(15)25-18(14)21)13-9-23-19(24-10-13)12-4-2-1-3-5-12/h9-10,12,22H,1-7,11H2,(H2,21,25)
• InChIKey: LKWSXHOGPRZKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-cyclohexyl-5-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.42026
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.90271086
• LogD (pH = 7.4): 0.5346536
• Log P: 2.2846036
• Molar Refractivity: 98.2435 cm^3
• Polarizability: 38.062813 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -2.61
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 2