N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 375733
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nc(cc1N(Cc1nc2c([nH]1)cccc2)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H22N6O/c1-13-11-17(22-18(19-13)24-7-9-25-10-8-24)23(2)12-16-20-14-5-3-4-6-15(14)21-16/h3-6,11H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: SXNPIQZTLMOFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N,6-dimethyl-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71963376
• LogD (pH = 7.4): 2.1489546
• Log P: 2.5358343
• Molar Refractivity: 98.3551 cm^3
• Polarizability: 37.495716 Å^3
• Polar Surface Area: 70.17 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: 2.85
• LOG S: -4.1
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4