2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 593328
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-20-18-19-12-15(17(26)24(18)21-13)16(25)23-10-3-2-6-14(23)7-11-22-8-4-5-9-22/h12,14H,2-11H2,1H3,(H,19,20,21)
• InChIKey: HPTQVMZWVICGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.080448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9567497
• LogD (pH = 7.4): -0.52186686
• Log P: 1.1015224
• Molar Refractivity: 100.773 cm^3
• Polarizability: 37.178818 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.25
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 4