6-(methoxymethyl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 670597
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1ncnc(c1)COC)C(C)C
• Canonical SMILES: COCc1ncnc(c1)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)17(23-16-8-13(9-24-4)19-10-20-16)18-21-14-6-5-12(3)7-15(14)22-18/h5-8,10-11,17H,9H2,1-4H3,(H,21,22)(H,19,20,23)
• InChIKey: YNZNAMLNJXDGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.661413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8745022
• LogD (pH = 7.4): 3.123478
• Log P: 3.1277983
• Molar Refractivity: 95.6553 cm^3
• Polarizability: 37.087402 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -3.17
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6