2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 645666
• Molecular Formular: C22H25N7
• Molecular Mass: 387.4808
• Monoisotopic Mass: 387.21714384
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)ncc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C22H25N7/c1-14-4-5-19-20(12-14)25-21(24-19)16-7-10-29(11-8-16)22-23-9-6-18(26-22)17-13-28(3)27-15(17)2/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: BPLSUIDMJOEZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7582006
• LogD (pH = 7.4): 3.5784788
• Log P: 3.6213176
• Molar Refractivity: 125.5446 cm^3
• Polarizability: 45.0702 Å^3
• Polar Surface Area: 75.52 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: 3.27
• LOG S: -4.82
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3