5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 495282
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H29N7O/c1-25-14-23-24-18(25)9-15-4-6-26(7-5-15)13-16-10-20-19(21-11-16)22-12-17-3-2-8-27-17/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: RCYAWCJBRDOLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629159
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.090005
• LogD (pH = 7.4): -0.33815223
• Log P: 0.28740817
• Molar Refractivity: 108.5392 cm^3
• Polarizability: 39.762005 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -2.48
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7