N4,N4-diethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine

• ChemBase ID: 589660
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)c1ccccc1)CC
• InChI: InChI=1S/C20H23N7/c1-3-26(4-2)17-10-18(25-20(21)24-17)27-12-15-11-22-19(23-16(15)13-27)14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H2,21,24,25)
• InChIKey: XNTXNVWUCRUNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4-diethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4-diethyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~-diethyl-6-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.015123
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0427794
• LogD (pH = 7.4): 4.1793156
• Log P: 4.270447
• Molar Refractivity: 121.0705 cm^3
• Polarizability: 40.343487 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -5.04
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5