6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 517089
• Molecular Formular: C17H17ClN6O2
• Molecular Mass: 372.80888
• Monoisotopic Mass: 372.11015149
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17ClN6O2/c1-10-6-19-16-14(18)15(22-24(16)7-10)17(26)23-4-2-3-11(8-23)12-5-13(25)21-9-20-12/h5-7,9,11H,2-4,8H2,1H3,(H,20,21,25)
• InChIKey: RMZRKCZBEUYTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.17915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0804716
• LogD (pH = 7.4): 1.0742182
• Log P: 1.0805577
• Molar Refractivity: 108.2313 cm^3
• Polarizability: 35.851063 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.37
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2