(3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 390043
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(nc1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H20N4O3/c1-10-6-16(20-17(18)19-10)21-5-4-12(13(22)8-21)11-2-3-14-15(7-11)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: BVSIQOAALCXPLH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453492
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.20700419
• LogD (pH = 7.4): 0.9406237
• Log P: 1.6309398
• Molar Refractivity: 90.5393 cm^3
• Polarizability: 33.688984 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: 1.59
• LOG S: -2.95
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2