4-(6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine

• ChemBase ID: 637678
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c([nH]c3c2cccc3)CCN(c2cc(N3CCOCC3)ncn2)C1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H21N5O/c1-2-4-16-14(3-1)15-12-24(6-5-17(15)22-16)19-11-18(20-13-21-19)23-7-9-25-10-8-23/h1-4,11,13,22H,5-10,12H2
• InChIKey: XSPFFGCTEKDRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)morpholine
• Synonyms: 2-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.907616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.53563
• LogD (pH = 7.4): 2.6904047
• Log P: 2.790661
• Molar Refractivity: 100.2776 cm^3
• Polarizability: 37.64897 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.38
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 2