2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 438534
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(noc2c1CCCC2)CN(c1nc(nc(c1)N)C)C
• Canonical SMILES: Nc1cc(nc(n1)C)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C14H19N5O/c1-9-16-13(15)7-14(17-9)19(2)8-11-10-5-3-4-6-12(10)20-18-11/h7H,3-6,8H2,1-2H3,(H2,15,16,17)
• InChIKey: KKZPADODENKWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27666715
• LogD (pH = 7.4): 1.7495078
• Log P: 2.6766686
• Molar Refractivity: 80.1488 cm^3
• Polarizability: 28.33879 Å^3
• Polar Surface Area: 81.07 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: 2.28
• LOG S: -2.34
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3