N2,N2-dimethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 599577
• Molecular Formular: C15H20N8S
• Molecular Mass: 344.4379
• Monoisotopic Mass: 344.15316368
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc2c1CCNC2)N(C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H20N8S/c1-9-21-23-8-10(18-15(23)24-9)6-17-13-11-4-5-16-7-12(11)19-14(20-13)22(2)3/h8,16H,4-7H2,1-3H3,(H,17,19,20)
• InChIKey: HYNHARAXRNIEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.042948
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0101229
• LogD (pH = 7.4): 0.7160613
• Log P: 1.3219713
• Molar Refractivity: 117.7218 cm^3
• Polarizability: 34.75142 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -1.62
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 4