(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 674450
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H20N4O4/c1-12-18(24-7-2-6-21-20(24)22-12)19(26)23-8-5-14(15(25)10-23)13-3-4-16-17(9-13)28-11-27-16/h2-4,6-7,9,14-15,25H,5,8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: KGPCFRCPYHMJQC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.054055933
• LogD (pH = 7.4): 0.054130424
• Log P: 0.05413141
• Molar Refractivity: 101.9674 cm^3
• Polarizability: 38.226562 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -2.34
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2