N4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 817802
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(nc2c(c1NCc1cc3c(OC(C3)(C)C)cc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc3c(c2)CC(O3)(C)C)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-20(2)10-14-9-13(5-6-17(14)26-20)11-22-18-15-7-8-21-12-16(15)23-19(24-18)25(3)4/h5-6,9,21H,7-8,10-12H2,1-4H3,(H,22,23,24)
• InChIKey: DVAPRJSKCHICHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.329716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5563693
• LogD (pH = 7.4): 2.281024
• Log P: 2.8873522
• Molar Refractivity: 107.082 cm^3
• Polarizability: 39.403263 Å^3
• Polar Surface Area: 62.31 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: 3.62
• LOG S: -3.86
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 4