3-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 389761
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: c1ccc(cn1)c1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CNC2
• InChI: InChI=1S/C20H23N7/c1-4-16(9-21-5-1)19-24-18-11-23-10-17(18)20(25-19)27-7-2-3-15(13-27)12-26-8-6-22-14-26/h1,4-6,8-9,14-15,23H,2-3,7,10-13H2
• InChIKey: ZIXUNRHLHPQASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 3-{4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99194497
• LogD (pH = 7.4): 1.2719316
• Log P: 1.7852205
• Molar Refractivity: 116.0907 cm^3
• Polarizability: 40.17872 Å^3
• Polar Surface Area: 71.76 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: -0.02
• LOG S: -2.12
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4