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

• ChemBase ID: 482129
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(ncc2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H25N5/c1-13(2)19-21-9-8-15(22-19)12-25-10-4-5-18(25)20-23-16-7-6-14(3)11-17(16)24-20/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H,23,24)
• InChIKey: ORDNYEBIYFAESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.478462
• LogD (pH = 7.4): 4.0824714
• Log P: 4.0997486
• Molar Refractivity: 99.7462 cm^3
• Polarizability: 39.697765 Å^3
• Polar Surface Area: 57.7 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: 2.21
• LOG S: -2.52
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4