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

• ChemBase ID: 792697
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(c2nc(c3c(nn(c3)C)C)ccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC1c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H23N7/c1-13-6-4-7-17-19(13)25-20(23-17)18-8-5-11-28(18)21-22-10-9-16(24-21)15-12-27(3)26-14(15)2/h4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H,23,25)
• InChIKey: VUVQFULMVQCHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4418712
• LogD (pH = 7.4): 3.6406424
• Log P: 3.6439443
• Molar Refractivity: 120.5336 cm^3
• Polarizability: 43.306274 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: 3.29
• LOG S: -4.73
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3