N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 773782
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nc(nc3c2CNC3)c2ccncc2)nc2c1CCCC2
• InChI: InChI=1S/C21H23N7/c1-13-15-4-2-3-5-17(15)26-19(25-13)12-24-21-16-10-23-11-18(16)27-20(28-21)14-6-8-22-9-7-14/h6-9,23H,2-5,10-12H2,1H3,(H,24,27,28)
• InChIKey: CALJCXUICPRSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91938
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.42563596
• LogD (pH = 7.4): 2.1131349
• Log P: 2.5587368
• Molar Refractivity: 120.2017 cm^3
• Polarizability: 41.41845 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.8
• LOG S: -1.6
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4