4-propyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine

• ChemBase ID: 481418
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N4O/c1-2-5-16-15(10-20-12-21-16)19(24)23-9-8-14-13-6-3-4-7-17(13)22-18(14)11-23/h3-4,6-7,10,12,22H,2,5,8-9,11H2,1H3
• InChIKey: URRRDTJTWJMYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine
• IUPAC Traditional name: 4-propyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine
• Synonyms: 2-[(4-propylpyrimidin-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4073114
• LogD (pH = 7.4): 2.4073272
• Log P: 2.4073274
• Molar Refractivity: 94.2997 cm^3
• Polarizability: 36.417274 Å^3
• Polar Surface Area: 61.88 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: 1.76
• LOG S: -3.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3