1-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 452729
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)C(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H22N4O2/c1-13(2)19-18-15(14-6-3-4-7-16(14)22-18)8-11-24(19)17(25)12-23-10-5-9-21-20(23)26/h3-7,9-10,13,19,22H,8,11-12H2,1-2H3
• InChIKey: FVLOMWLQVWZJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-[2-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7828572
• LogD (pH = 7.4): 1.7828574
• Log P: 1.7828574
• Molar Refractivity: 99.9763 cm^3
• Polarizability: 39.068714 Å^3
• Polar Surface Area: 68.77 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: 2.16
• LOG S: -3.6
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3