5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 413972
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cc(O)n2c(n1)nc(n2)C)C
• InChI: InChI=1S/C19H30N6O/c1-13(2)17-12-23(7-4-8-24(17)10-15-5-6-15)11-16-9-18(26)25-19(21-16)20-14(3)22-25/h9,13,15,17,26H,4-8,10-12H2,1-3H3
• InChIKey: DRVBZEJEJWYVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.514881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21112187
• LogD (pH = 7.4): 1.3871158
• Log P: 1.7231994
• Molar Refractivity: 113.7559 cm^3
• Polarizability: 39.4219 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -2.22
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5