2-amino-8-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 625995
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1C(=NC2(C1=O)CCN(c1nc3c(N(CC3)c3ccccc3)cn1)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H21N7O/c20-17-23-16(27)19(24-17)7-10-25(11-8-19)18-21-12-15-14(22-18)6-9-26(15)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H3,20,23,24,27)
• InChIKey: FCDKGAOQPNCVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.101733
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.023405
• LogD (pH = 7.4): 1.2504927
• Log P: 1.2542707
• Molar Refractivity: 101.9397 cm^3
• Polarizability: 37.81098 Å^3
• Polar Surface Area: 99.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.71
• Polar Surface Area: 99.74 Å^2