N4-ethyl-N2-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 526664
• Molecular Formular: C14H16N8
• Molecular Mass: 296.33044
• Monoisotopic Mass: 296.14979255
• SMILES: n1(c2c(CNc3nc(ccn3)NCC)cccn2)ncnc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C14H16N8/c1-2-16-12-5-7-18-14(21-12)19-8-11-4-3-6-17-13(11)22-10-15-9-20-22/h3-7,9-10H,2,8H2,1H3,(H2,16,18,19,21)
• InChIKey: DEDOQNIQWXOUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68596
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.15037341
• LogD (pH = 7.4): 0.92604995
• Log P: 1.1259003
• Molar Refractivity: 88.423 cm^3
• Polarizability: 30.578304 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.6
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6