6-cyclopropyl-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine

• ChemBase ID: 704421
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1(c(nnc1)CCNc1cc(C2CC2)ncn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H20N6O/c1-21-7-6-20-10-18-19-14(20)4-5-15-13-8-12(11-2-3-11)16-9-17-13/h8-11H,2-7H2,1H3,(H,15,16,17)
• InChIKey: QAVOKDWXSHCMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopropyl-N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• Synonyms: 6-cyclopropyl-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22150159
• LogD (pH = 7.4): 0.15281565
• Log P: 0.16056868
• Molar Refractivity: 82.9705 cm^3
• Polarizability: 29.696741 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -1.84
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 8