7-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 542680
• Molecular Formular: C18H27N9
• Molecular Mass: 369.46728
• Monoisotopic Mass: 369.23894191
• SMILES: n1c(n2c(cc1N1CCC(c3n(ccn3)CCCN(C)C)CC1)nnc2)N
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nc(N)n2c(c1)nnc2)C
• InChI: InChI=1S/C18H27N9/c1-24(2)7-3-8-26-11-6-20-17(26)14-4-9-25(10-5-14)15-12-16-23-21-13-27(16)18(19)22-15/h6,11-14H,3-5,7-10H2,1-2H3,(H2,19,22)
• InChIKey: ZDISNKCLRPWFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.7677155
• LogD (pH = 7.4): -2.7358315
• Log P: -0.26485372
• Molar Refractivity: 110.2373 cm^3
• Polarizability: 39.273052 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -1.46
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 6