5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 540528
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(c2nc(ncc2C)NCC(c2oc(cc2)C)N2CCOCC2)ncnn1C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C19H25N7O2/c1-13-10-20-19(24-17(13)18-22-12-23-25(18)3)21-11-15(16-5-4-14(2)28-16)26-6-8-27-9-7-26/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,20,21,24)
• InChIKey: GXKCJJOBAFQCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167478
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9022604
• LogD (pH = 7.4): 1.682081
• Log P: 1.7108742
• Molar Refractivity: 129.6274 cm^3
• Polarizability: 40.194065 Å^3
• Polar Surface Area: 94.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -2.73
• Polar Surface Area: 94.13 Å^2
• Rotatable Bonds: 6