1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 860922
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCn1c(=O)[nH]c(=O)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N6O3/c25-15-4-8-23(18(27)22-15)9-5-16(26)24-7-3-13-14(11-24)21-17(20-13)12-2-1-6-19-10-12/h1-2,4,6,8,10H,3,5,7,9,11H2,(H,20,21)(H,22,25,27)
• InChIKey: KWKARCXLJSPKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-oxo-3-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2194946
• LogD (pH = 7.4): -1.0549359
• Log P: -1.0504484
• Molar Refractivity: 106.553 cm^3
• Polarizability: 36.900696 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -2.41
• Polar Surface Area: 116.74 Å^2
• Rotatable Bonds: 4