7-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 416723
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: n12c(nnc1CCN(c1c3c(nc(n1)C)nccc3)CC2)C(C)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H21N7/c1-11(2)16-22-21-14-6-8-23(9-10-24(14)16)17-13-5-4-7-18-15(13)19-12(3)20-17/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: DFDNUTLPUXOXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2244685
• LogD (pH = 7.4): 2.2263036
• Log P: 2.2263272
• Molar Refractivity: 95.9627 cm^3
• Polarizability: 34.841724 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.61
• LOG S: -4.26
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2