N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine

• ChemBase ID: 713874
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c(N(CC2OCCOC2)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(CC1COCCO1)C
• InChI: InChI=1S/C12H20N4O2/c1-3-13-11-4-5-14-12(15-11)16(2)8-10-9-17-6-7-18-10/h4-5,10H,3,6-9H2,1-2H3,(H,13,14,15)
• InChIKey: DTOFAOSFEUJSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-(1,4-dioxan-2-ylmethyl)-N~4~-ethyl-N~2~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.16730358
• LogD (pH = 7.4): 0.9001749
• Log P: 1.0549
• Molar Refractivity: 72.141 cm^3
• Polarizability: 26.231907 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.32
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5