N2-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase ID: 745487
• Molecular Formular: C22H32N6
• Molecular Mass: 380.52968
• Monoisotopic Mass: 380.26884505
• SMILES: n1c(nc2c(c1NC)CCC2)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CNc1nc(NC2CC(C)(C)Cc3c2cnc(n3)C(C)(C)C)nc2c1CCC2
• InChI: InChI=1S/C22H32N6/c1-21(2,3)19-24-12-14-16(25-19)10-22(4,5)11-17(14)27-20-26-15-9-7-8-13(15)18(23-6)28-20/h12,17H,7-11H2,1-6H3,(H2,23,26,27,28)
• InChIKey: TZNDJDDOGGPSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• Synonyms: N~2~-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7401285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2520175
• LogD (pH = 7.4): 4.563662
• Log P: 4.8600535
• Molar Refractivity: 116.2122 cm^3
• Polarizability: 42.625633 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -4.96
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4