N,N-dimethyl-4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butanamide

• ChemBase ID: 771694
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(c2c(nc(nc2)NCCCC(=O)N(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-22(2)17(24)9-6-11-19-18-20-13-16-15(21-18)10-12-23(16)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: MPVUWJNUNGRQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.8508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5674473
• LogD (pH = 7.4): 1.5785367
• Log P: 1.5786802
• Molar Refractivity: 96.1314 cm^3
• Polarizability: 35.542038 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.4
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6