N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 705273
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(cc(nc1N)NCC1c2c(CCO1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1nc(NCC2OCCc3c2cccc3)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c19-18-21-16(11-17(22-18)23-6-9-24-10-7-23)20-12-15-14-4-2-1-3-13(14)5-8-25-15/h1-4,11,15H,5-10,12H2,(H3,19,20,21,22)
• InChIKey: MYTYPEDYORRWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-(3,4-dihydro-1H-isochromen-1-ylmethyl)-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042656
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.87208307
• LogD (pH = 7.4): 2.0964456
• Log P: 2.2279854
• Molar Refractivity: 100.3285 cm^3
• Polarizability: 36.131897 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4