N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 615978
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n1c(nc2c(c1NCCc1n3c(nc1)cccc3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnc3n2cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H23N7/c1-24(2)18-22-15-12-19-8-7-14(15)17(23-18)20-9-6-13-11-21-16-5-3-4-10-25(13)16/h3-5,10-11,19H,6-9,12H2,1-2H3,(H,20,22,23)
• InChIKey: OGDFQOBQVIWJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-(2-imidazo[1,2-a]pyridin-3-ylethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.179091
• LogD (pH = 7.4): 0.3605489
• Log P: 1.0742478
• Molar Refractivity: 102.8735 cm^3
• Polarizability: 36.89224 Å^3
• Polar Surface Area: 70.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -2.67
• Polar Surface Area: 70.38 Å^2
• Rotatable Bonds: 5