(3S,4S)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 621347
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c1-11(2)14-8-15(23-20(21)22-14)19(26)24-6-5-13(16(25)9-24)12-3-4-17-18(7-12)28-10-27-17/h3-4,7-8,11,13,16,25H,5-6,9-10H2,1-2H3,(H2,21,22,23)/t13-,16+/m0/s1
• InChIKey: ZIOJTYZXYHPTCX-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-amino-6-isopropylpyrimidine-4-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458326
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8553445
• LogD (pH = 7.4): 1.8557975
• Log P: 1.8558034
• Molar Refractivity: 103.4984 cm^3
• Polarizability: 39.172592 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -3.06
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 3