N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 614352
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: n1c(cc(nc1N)N(CC1OCCOC1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(CC1COCCO1)C
• InChI: InChI=1S/C14H23N5O3/c1-18(9-11-10-21-6-7-22-11)12-8-13(17-14(15)16-12)19-2-4-20-5-3-19/h8,11H,2-7,9-10H2,1H3,(H2,15,16,17)
• InChIKey: NZQIUPYBKQVDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-(1,4-dioxan-2-ylmethyl)-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02461
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.38364965
• LogD (pH = 7.4): 0.77745795
• Log P: 0.880389
• Molar Refractivity: 85.7156 cm^3
• Polarizability: 31.062357 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.06
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4