(3R)-1-({1-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 717350
• Molecular Formular: C19H25N7OS
• Molecular Mass: 399.5131
• Monoisotopic Mass: 399.18412946
• SMILES: c1(c2sccc2ncn1)N1CCC(Cn2nnc(c2)CN2C[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H25N7OS/c27-16-3-5-24(12-16)10-15-11-26(23-22-15)9-14-1-6-25(7-2-14)19-18-17(4-8-28-18)20-13-21-19/h4,8,11,13-14,16,27H,1-3,5-7,9-10,12H2/t16-/m1/s1
• InChIKey: KCAAKKYKUJMZLB-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({1-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({1-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-({1-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.23741378
• LogD (pH = 7.4): 1.5042542
• Log P: 1.6125479
• Molar Refractivity: 120.9113 cm^3
• Polarizability: 42.252064 Å^3
• Polar Surface Area: 83.2 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: 1.19
• LOG S: -2.12
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5