N4-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 490752
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)N)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C12H19N7O/c1-9-16-10(13)7-11(17-9)14-4-3-12-18-15-8-19(12)5-6-20-2/h7-8H,3-6H2,1-2H3,(H3,13,14,16,17)
• InChIKey: NMNKDECPWMTAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -1.11
• LOG S: -1.61
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.7475286
• LogD (pH = 7.4): -1.5533998
• Log P: -0.48456877
• Molar Refractivity: 80.6181 cm^3
• Polarizability: 27.905193 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 2