(3S,4S)-4-[butyl(methyl)amino]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 529109
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]([C@H](C1)O)N(CCCC)C)C(C)C)ncn2
• Canonical SMILES: CCCCN([C@H]1CN(C[C@@H]1O)C(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-6-7-22(4)15-9-23(10-16(15)25)17(26)13-8-14(12(2)3)24-18(21-13)19-11-20-24/h8,11-12,15-16,25H,5-7,9-10H2,1-4H3/t15-,16-/m0/s1
• InChIKey: DENIYLKCRRIEML-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[butyl(methyl)amino]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[butyl(methyl)amino]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[butyl(methyl)amino]-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16566
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5237087
• LogD (pH = 7.4): 0.13989754
• Log P: 1.5839026
• Molar Refractivity: 111.8064 cm^3
• Polarizability: 37.82753 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.65
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6