N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase ID: 710489
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(c2c(nc1NCc1cc3c(c([nH]c3cc1)C)C)CCC2)NC
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc2c1CCC2
• InChI: InChI=1S/C19H23N5/c1-11-12(2)22-17-8-7-13(9-15(11)17)10-21-19-23-16-6-4-5-14(16)18(20-3)24-19/h7-9,22H,4-6,10H2,1-3H3,(H2,20,21,23,24)
• InChIKey: GISSDWOWALNUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• Synonyms: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0459175
• LogD (pH = 7.4): 3.3732002
• Log P: 3.6863546
• Molar Refractivity: 101.7168 cm^3
• Polarizability: 37.47647 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.34
• LOG S: -4.4
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4