4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine

• ChemBase ID: 396481
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n12c(nnc1CCN(c1ncncc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)c1ccncn1)C
• InChI: InChI=1S/C13H18N6/c1-10(2)13-17-16-12-4-6-18(7-8-19(12)13)11-3-5-14-9-15-11/h3,5,9-10H,4,6-8H2,1-2H3
• InChIKey: YFUFFAKRVWAQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC Traditional name: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• Synonyms: 3-isopropyl-7-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9378116
• LogD (pH = 7.4): 1.1236942
• Log P: 1.1267054
• Molar Refractivity: 75.8442 cm^3
• Polarizability: 27.14279 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -2.33
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2