6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 738759
• Molecular Formular: C17H14ClN5O
• Molecular Mass: 339.77896
• Monoisotopic Mass: 339.08868777
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1c3c(onc3C)ncn1)C2
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H14ClN5O/c1-9-14-16(19-8-20-17(14)24-22-9)23-6-5-13-11(7-23)10-3-2-4-12(18)15(10)21-13/h2-4,8,21H,5-7H2,1H3
• InChIKey: COOCHOKNXRIPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7894912
• LogD (pH = 7.4): 2.7929165
• Log P: 2.7929604
• Molar Refractivity: 93.5796 cm^3
• Polarizability: 35.67898 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.23
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 1