N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 495418
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1c(n(nc1C1COCC1)C1CCN(CC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C1CCN(CC1)C)C1COCC1
• InChI: InChI=1S/C17H25N7O/c1-18-17-19-9-13(10-20-17)16-21-15(12-5-8-25-11-12)22-24(16)14-3-6-23(2)7-4-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: QAYLJWYTZSEPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-[2-(1-methylpiperidin-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
• Synonyms: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.095226
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7179656
• LogD (pH = 7.4): -1.0384315
• Log P: 0.5106585
• Molar Refractivity: 120.1124 cm^3
• Polarizability: 36.745316 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -2.18
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 4