N-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}acetamide

• ChemBase ID: 606144
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)sc(nc1)NC(=O)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc(s1)NC(=O)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-9(2)4-14-17-5-11-7-21(8-12(11)20-14)15(23)13-6-18-16(24-13)19-10(3)22/h5-6,9H,4,7-8H2,1-3H3,(H,18,19,22)
• InChIKey: KFTBDNKTJSPGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}acetamide
• IUPAC Traditional name: N-{5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: N-{5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3-thiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5988811
• LogD (pH = 7.4): 1.5987415
• Log P: 1.5989511
• Molar Refractivity: 91.9688 cm^3
• Polarizability: 33.977394 Å^3
• Polar Surface Area: 88.08 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: -0.49
• LOG S: -2.61
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4