1-(6-chloropyridazin-3-yl)-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 428638
• Molecular Formular: C16H19ClN8
• Molecular Mass: 358.82866
• Monoisotopic Mass: 358.14212033
• SMILES: c12c(c(nc(n1)C)NC1CCN(c3nnc(cc3)Cl)CC1)cnn2C
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C16H19ClN8/c1-10-19-15(12-9-18-24(2)16(12)20-10)21-11-5-7-25(8-6-11)14-4-3-13(17)22-23-14/h3-4,9,11H,5-8H2,1-2H3,(H,19,20,21)
• InChIKey: MMFLPCLFKIFLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)-N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.54021
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.468621
• LogD (pH = 7.4): 1.6713274
• Log P: 1.6746389
• Molar Refractivity: 112.8733 cm^3
• Polarizability: 36.260773 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.82
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3