N,N,4-trimethyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 566532
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c(nc(nc2)N(C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-12-7-5-8-15-17(12)24-18(23-15)16-9-6-10-26(16)19(27)14-11-21-20(25(3)4)22-13(14)2/h5,7-8,11,16H,6,9-10H2,1-4H3,(H,23,24)
• InChIKey: PEPKTKAWUPIPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[2-(4-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2794034
• LogD (pH = 7.4): 2.4777052
• Log P: 2.481001
• Molar Refractivity: 105.7378 cm^3
• Polarizability: 40.26838 Å^3
• Polar Surface Area: 78.01 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: 2.05
• LOG S: -3.61
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3