N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 754671
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: n1c(cc(nc1N)NCC(c1sccc1)OC)N1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-21-11(12-3-2-8-23-12)10-17-13-9-14(19-15(16)18-13)20-4-6-22-7-5-20/h2-3,8-9,11H,4-7,10H2,1H3,(H3,16,17,18,19)
• InChIKey: OPJBNQSIQCLKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-methoxy-2-(2-thienyl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042236
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.74528044
• LogD (pH = 7.4): 1.9695109
• Log P: 2.1009781
• Molar Refractivity: 93.9088 cm^3
• Polarizability: 33.799885 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.61
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6