2-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 696970
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)7-19-21-9-15-10-25(11-17(15)23-19)20(27)14-3-4-18-16(8-14)22-12-24(18)5-6-26/h3-4,8-9,12-13,26H,5-7,10-11H2,1-2H3
• InChIKey: ULVZOYPEOYHIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5983572
• LogD (pH = 7.4): 1.6626124
• Log P: 1.6635112
• Molar Refractivity: 102.7395 cm^3
• Polarizability: 39.740612 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -2.98
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5