N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 658409
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(c2c(nc1N)CNCC2)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O2/c18-17-21-13-9-19-7-6-12(13)16(22-17)20-8-5-11-10-23-14-3-1-2-4-15(14)24-11/h1-4,11,19H,5-10H2,(H3,18,20,21,22)
• InChIKey: IZPXOISXENXNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.344746
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.26478
• LogD (pH = 7.4): 0.4635416
• Log P: 1.0811206
• Molar Refractivity: 93.4934 cm^3
• Polarizability: 34.652218 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.68
• LOG S: -1.16
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4