1-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 450782
• Molecular Formular: C22H23N7O
• Molecular Mass: 401.46432
• Monoisotopic Mass: 401.19640839
• SMILES: c1(=O)n(C2=CCN(c3nc(c4c(nn(c4C)C)C)ccn3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C22H23N7O/c1-14-20(15(2)27(3)26-14)18-8-11-23-21(24-18)28-12-9-16(10-13-28)29-19-7-5-4-6-17(19)25-22(29)30/h4-9,11H,10,12-13H2,1-3H3,(H,25,30)
• InChIKey: BBOBTVOJALPXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5494068
• LogD (pH = 7.4): 2.5518892
• Log P: 2.5519228
• Molar Refractivity: 130.4624 cm^3
• Polarizability: 43.987823 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.74
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 6