(3S,4R)-3-methoxy-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-amine

• ChemBase ID: 671144
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]([C@@H](CC1)N)OC)C(C)C)ncn2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H22N6O2/c1-9(2)12-6-11(19-15-17-8-18-21(12)15)14(22)20-5-4-10(16)13(7-20)23-3/h6,8-10,13H,4-5,7,16H2,1-3H3/t10-,13+/m1/s1
• InChIKey: XRPCIEQROPNOCA-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.816665
• LogD (pH = 7.4): -1.7240796
• Log P: 0.1474615
• Molar Refractivity: 97.4801 cm^3
• Polarizability: 32.39772 Å^3
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.56
• LOG S: -1.5
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 3