6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 571181
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)C)C(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(C)nc(n1)C(C)C)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-13(2)20-24-14(3)9-19(26-20)23-11-15-10-17-18(25-21(15)29-4)12-27(22(17)28)16-7-5-6-8-16/h9-10,13,16H,5-8,11-12H2,1-4H3,(H,23,24,26)
• InChIKey: QTNDRRJCOLDNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-cyclopentyl-3-{[(2-isopropyl-6-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-cyclopentyl-3-{[(2-isopropyl-6-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2505767
• LogD (pH = 7.4): 3.4020562
• Log P: 3.4882414
• Molar Refractivity: 114.1967 cm^3
• Polarizability: 42.373196 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.82
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6