1-methyl-4-{5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase ID: 606205
• Molecular Formular: C19H26N6S
• Molecular Mass: 370.51494
• Monoisotopic Mass: 370.19396586
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1scc(c1)CN1CCCC1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H26N6S/c1-23-8-4-15(5-9-23)25-19-16(11-20-25)21-18(22-19)17-10-14(13-26-17)12-24-6-2-3-7-24/h10-11,13,15H,2-9,12H2,1H3,(H,21,22)
• InChIKey: GRBQEUXXRSJSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC Traditional name: 1-methyl-4-{5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• Synonyms: 1-(1-methyl-4-piperidinyl)-5-[4-(1-pyrrolidinylmethyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.262185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4389496
• LogD (pH = 7.4): -1.203409
• Log P: 0.8852052
• Molar Refractivity: 127.6003 cm^3
• Polarizability: 41.493042 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.4
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4