6-methyl-2-{[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 482691
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1(c2c(nc(nc2)NCCNc2[nH]c(=O)cc(n2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-13-11-17(27)25-19(23-13)21-9-8-20-18-22-12-16-15(24-18)7-10-26(16)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,20,22,24)(H2,21,23,25,27)
• InChIKey: JNDFIYGVTRZPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{[2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-({2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]ethyl}amino)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101966
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4327269
• LogD (pH = 7.4): 1.4493864
• Log P: 1.4573077
• Molar Refractivity: 105.75 cm^3
• Polarizability: 38.28861 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.14
• LOG S: -4.53
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 6