N,6-dimethyl-2-{4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 794639
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2nnc(c2)CN2CCCCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)n1nnc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H30N8/c1-15-12-18(20-2)22-19(21-15)26-10-6-17(7-11-26)27-14-16(23-24-27)13-25-8-4-3-5-9-25/h12,14,17H,3-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: CEWXROGPGYDTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.669089
• LogD (pH = 7.4): 1.0426136
• Log P: 1.7652726
• Molar Refractivity: 121.1396 cm^3
• Polarizability: 40.194206 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -2.83
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5