1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 825153
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H26N6O/c1-19(2,3)17-21-10-13-11-25(12-15(13)22-17)18-20-7-4-16(23-18)24-8-5-14(26)6-9-24/h4,7,10,14,26H,5-6,8-9,11-12H2,1-3H3
• InChIKey: KOBLYDWIJVQWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-[2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9301102
• LogD (pH = 7.4): 2.904204
• Log P: 2.9987729
• Molar Refractivity: 103.1994 cm^3
• Polarizability: 37.962147 Å^3
• Polar Surface Area: 78.27 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: 1.45
• LOG S: -3.02
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3