N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 781291
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1c(nc2c(c1NCCn1nnc(c1)C)CCNC2)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H21N7/c1-13-12-25(24-23-13)10-9-20-18-15-7-8-19-11-16(15)21-17(22-18)14-5-3-2-4-6-14/h2-6,12,19H,7-11H2,1H3,(H,20,21,22)
• InChIKey: AFIGEUNJLQQFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.681635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42556912
• LogD (pH = 7.4): 1.3299153
• Log P: 2.1308963
• Molar Refractivity: 120.617 cm^3
• Polarizability: 37.082138 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -1.27
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5