N2,N2-dimethyl-N4-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 668469
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(nc2c(c1NCCc1cn(nc1)c1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H25N7/c1-26(2)20-24-18-13-21-10-9-17(18)19(25-20)22-11-8-15-12-23-27(14-15)16-6-4-3-5-7-16/h3-7,12,14,21H,8-11,13H2,1-2H3,(H,22,24,25)
• InChIKey: GBJWOAZZYLTPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[2-(1-phenylpyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-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): 0.349855
• LogD (pH = 7.4): 2.0748994
• Log P: 2.682463
• Molar Refractivity: 111.3689 cm^3
• Polarizability: 41.018112 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -3.51
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6