N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 837085
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O3/c1-23-12-16(18(27)21-19(23)28)17(26)20-10-13-9-15-11-24(7-8-25(15)22-13)14-5-3-2-4-6-14/h9,12,14H,2-8,10-11H2,1H3,(H,20,26)(H,21,27,28)
• InChIKey: SAGJJGMZNDOZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.000001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0984645
• LogD (pH = 7.4): -0.4005666
• Log P: -0.1282976
• Molar Refractivity: 114.1184 cm^3
• Polarizability: 39.304142 Å^3
• Polar Surface Area: 99.57 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: -0.84
• LOG S: -2.61
• Polar Surface Area: 105.02 Å^2
• Rotatable Bonds: 4