2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine

• ChemBase ID: 471412
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(N2CC(N3Cc4c([nH]cn4)CC3)CC2)nc(cc(n1)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(C)nc(n1)N1CCC(C1)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C19H28N6/c1-13(2)8-15-9-14(3)22-19(23-15)25-6-4-16(10-25)24-7-5-17-18(11-24)21-12-20-17/h9,12-13,16H,4-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: XODSBRQCZFMTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine
• IUPAC Traditional name: 2-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine
• Synonyms: 5-[1-(4-isobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.019278893
• LogD (pH = 7.4): 1.6124641
• Log P: 1.9169388
• Molar Refractivity: 100.9848 cm^3
• Polarizability: 38.015884 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.01
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4