4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 531558
• Molecular Formular: C15H19N9
• Molecular Mass: 325.37166
• Monoisotopic Mass: 325.17634165
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H19N9/c1-23-14(18-10-19-23)11-6-7-16-15(20-11)17-9-13-22-21-12-5-3-2-4-8-24(12)13/h6-7,10H,2-5,8-9H2,1H3,(H,16,17,20)
• InChIKey: RDBRKBZAFFLPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-methyl-1,2,4-triazol-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine
• Synonyms: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173874
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5339513
• LogD (pH = 7.4): 0.53484744
• Log P: 0.5348596
• Molar Refractivity: 114.2145 cm^3
• Polarizability: 33.3694 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -2.87
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 4