(3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 576002
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C17H20N4O3/c1-10-7-19-17(20-16(10)18)21-5-4-12(13(22)8-21)11-2-3-14-15(6-11)24-9-23-14/h2-3,6-7,12-13,22H,4-5,8-9H2,1H3,(H2,18,19,20)/t12-,13+/m0/s1
• InChIKey: FSEQRKOSYZYBQV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451919
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8552868
• LogD (pH = 7.4): 1.8952028
• Log P: 2.0129912
• Molar Refractivity: 90.989 cm^3
• Polarizability: 33.69021 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -3.85
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2