2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase ID: 523590
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(N3CCCC3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C21H27N7/c1-15-18-20(26(2)25-15)23-19(17-7-3-4-10-22-17)24-21(18)28-13-8-16(9-14-28)27-11-5-6-12-27/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3
• InChIKey: WPOVRVNKENYWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC Traditional name: 2-{1,3-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• Synonyms: 1,3-dimethyl-6-(2-pyridinyl)-4-[4-(1-pyrrolidinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7894644
• LogD (pH = 7.4): 0.31554073
• Log P: 2.7820768
• Molar Refractivity: 133.1139 cm^3
• Polarizability: 42.890003 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -2.46
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3