3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase ID: 518243
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1nn3c(c1)CNCCC3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H24N8O/c1-12-16(13(2)26-18(23-12)21-11-22-26)4-5-17(27)20-9-14-8-15-10-19-6-3-7-25(15)24-14/h8,11,19H,3-7,9-10H2,1-2H3,(H,20,27)
• InChIKey: NCUADPNITKPYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2424462
• LogD (pH = 7.4): -1.6139507
• Log P: -0.3568757
• Molar Refractivity: 124.9893 cm^3
• Polarizability: 38.1313 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.64
• LOG S: -1.8
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 5